Calculate Menu - Revision history

Kristina: /* Properties Calculation */

2015-01-09T14:16:36Z

Properties Calculation

← Older revision		Revision as of 14:16, 9 January 2015
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	<li>Click the [[File:add_ph_value.png]] pictogram to add required parameters. <br>'''NOTE''': You can add up to 5 specified parameters. </li>		<li>Click the [[File:add_ph_value.png]] pictogram to add required parameters. <br>'''NOTE''': You can add up to 5 specified parameters. </li>
	<li>Enter the required value.</li>		<li>Enter the required value.</li>
	<li>Manage Calculation Templates - the user-defined lists of properties along with any required parameters, facilitating the calculation of the same property sets in multiple projects.		<li>Manage Calculation Templates - [[Image:Calculation Templates.png\|right]]the user-defined lists of properties along with any required parameters, facilitating the calculation of the same property sets in multiple projects.<br>
	* All available templates are listed in the dropdown list. Select an entry to apply the respective template.		* All available templates are listed in the dropdown list. Select an entry to apply the respective template.
	* '''Save''' button updates the active template or stores the selected property list as a new template if no template is currently active.		* '''Save''' button updates the active template or stores the selected property list as a new template if no template is currently active.
	* '''Save as...''' button stores the selected property list under a new template name.		* '''Save as...''' button stores the selected property list under a new template name.
	* '''Remove from list''' button deletes the active template.		* '''Remove from list''' button deletes the active template.
	~~<br>[[Image:Calculation Templates.png\|center]]<br>~~<br></li>		<br></li>
	<li>Click '''OK''' to proceed with the calculations. For each algorithm selected, a new column will be created, to which the calculated values will be written.</li>		<li>Click '''OK''' to proceed with the calculations. For each algorithm selected, a new column will be created, to which the calculated values will be written.</li>
	</ol>		</ol>

Kristina: /* Properties Calculation */

2015-01-09T14:13:10Z

Properties Calculation

← Older revision		Revision as of 14:13, 9 January 2015
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	* '''Save as...''' button stores the selected property list under a new template name.		* '''Save as...''' button stores the selected property list under a new template name.
	* '''Remove from list''' button deletes the active template.		* '''Remove from list''' button deletes the active template.
	<br>[[Image:Calculation Templates.png]]<br><br></li>		<br>[[Image:Calculation Templates.png\|center]]<br><br></li>
	<li>Click '''OK''' to proceed with the calculations. For each algorithm selected, a new column will be created, to which the calculated values will be written.</li>		<li>Click '''OK''' to proceed with the calculations. For each algorithm selected, a new column will be created, to which the calculated values will be written.</li>
	</ol>		</ol>

Kristina at 14:10, 9 January 2015

2015-01-09T14:10:34Z

← Older revision		Revision as of 14:10, 9 January 2015
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	<li>Click the [[File:add_ph_value.png]] pictogram to add required parameters. <br>'''NOTE''': You can add up to 5 specified parameters. </li>		<li>Click the [[File:add_ph_value.png]] pictogram to add required parameters. <br>'''NOTE''': You can add up to 5 specified parameters. </li>
	<li>Enter the required value.</li>		<li>Enter the required value.</li>
			<li>Manage Calculation Templates - the user-defined lists of properties along with any required parameters, facilitating the calculation of the same property sets in multiple projects.
			* All available templates are listed in the dropdown list. Select an entry to apply the respective template.
			* '''Save''' button updates the active template or stores the selected property list as a new template if no template is currently active.
			* '''Save as...''' button stores the selected property list under a new template name.
			* '''Remove from list''' button deletes the active template.
			<br>[[Image:Calculation Templates.png]]<br><br></li>
	<li>Click '''OK''' to proceed with the calculations. For each algorithm selected, a new column will be created, to which the calculated values will be written.</li>		<li>Click '''OK''' to proceed with the calculations. For each algorithm selected, a new column will be created, to which the calculated values will be written.</li>
	</ol>		</ol>
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	Perform compound ranking, i.e., the prioritization with respect to the favorable/unfavorable profile of the selected PhysChem, ADME or Tox properties.<br>		Perform compound ranking, i.e., the prioritization with respect to the favorable/unfavorable profile of the selected PhysChem, ADME or Tox properties.<br>

	[[Image:Spreadsheet Rank Calculator.png\|center]]		[[Image:Spreadsheet Rank Calculator v2014.png\|center]]
	<br>		<br>
	<ol style="list-style-type:lower-latin">		<ol style="list-style-type:lower-latin">
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	The newly calculated '''Rank''' column contains compound positions in the ranking list, i.e. the smaller this number is, the better is the analyzed profile for a particular molecule. Sort this column ascending to get your best compounds floating on top of the spreadsheet. Identical result in the '''Rank''' column indicates that a series of compounds received exactly the same score and consequently share the same position in the ranking. E.g. there are 20 compounds ranked as number “1”. This means that they all share the positions from the 1-st to the 20-th – the positions for subsequent compound(s) ranked lower will start from “21”. Therefore one should not expect that in a database of N compounds the '''Rank''' column will provide all the numbers from 1 to N. The higher the number of components (data columns) is used in the ranking the greater is the variability of the obtained ranking score and consequently the better is the separation between compounds and vice versa. Additionally it is possible to assign different importance factors to multiple ranking score elements.		The newly calculated '''Rank''' column contains compound positions in the ranking list, i.e. the smaller this number is, the better is the analyzed profile for a particular molecule. Sort this column ascending to get your best compounds floating on top of the spreadsheet. Identical result in the '''Rank''' column indicates that a series of compounds received exactly the same score and consequently share the same position in the ranking. E.g. there are 20 compounds ranked as number “1”. This means that they all share the positions from the 1-st to the 20-th – the positions for subsequent compound(s) ranked lower will start from “21”. Therefore one should not expect that in a database of N compounds the '''Rank''' column will provide all the numbers from 1 to N. The higher the number of components (data columns) is used in the ranking the greater is the variability of the obtained ranking score and consequently the better is the separation between compounds and vice versa. Additionally it is possible to assign different importance factors to multiple ranking score elements.
	<br>		<br>
	[[Image:Spreadsheet Calculated Rank.png\|center]]		[[Image:Spreadsheet Calculated Rank v2014.png\|center]]
	<br>		<br>
	# Click to enable/disable the variable ranking score component weighting setup controls. These are automatically displayed on all the columns used in the corresponding rank calculation. If the spreadsheet contains more than one rank column , the variable ranking score component weighting setup controls can be activated for only one of them at a time, clicking “enable” on one of them will automatically disable the same controls of any other rank column active at the time.		# Click to enable/disable the variable ranking score component weighting setup controls. These are automatically displayed on all the columns used in the corresponding rank calculation. If the spreadsheet contains more than one rank column , the variable ranking score component weighting setup controls can be activated for only one of them at a time, clicking “enable” on one of them will automatically disable the same controls of any other rank column active at the time.
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	The Expression Editor functions as a parser, allowing the user to create complex expressions using an easy-to-learn set of syntax rules. Expressions can be constructed using a set of mathematical and string functions, as well as logical and arithmetic operators.		The Expression Editor functions as a parser, allowing the user to create complex expressions using an easy-to-learn set of syntax rules. Expressions can be constructed using a set of mathematical and string functions, as well as logical and arithmetic operators.
	<br>		<br>
	[[Image:Spreadsheet Expression Editor.png\|center]]		[[Image:Spreadsheet Expression Editor v2014.png\|center]]
	<br>		<br>

Kristina at 11:38, 5 July 2012

2012-07-05T11:38:11Z

← Older revision		Revision as of 11:38, 5 July 2012
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	<li>Use the arrow buttons to move selected fields between panes: [[File:Onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:Twoarrows.png\|Arrows Buttons]] move all fields between panes.</li>		<li>Use the arrow buttons to move selected fields between panes: [[File:Onearrow.png\|Arrow Buttons]] move one or more selected fields and [[File:Twoarrows.png\|Arrows Buttons]] move all fields between panes.</li>
	<li>The list of selected columns to be used in compound rank calculation.</li>		<li>The list of selected columns to be used in compound rank calculation.</li>
	<li>Press '''OK''' to proceed with the compound ranking that outputs the calculation results into a new spreadsheet column (please see below). In case any of the fields indicated with red exclamation marks have been selected, the wizard will appear guiding the user through the '''[[~~Spreadsheet~~ Column Menu#Interval Manager Window\|Interval Manager]]''' window for each of those, allowing the assignment of the qualitative categories necessary for rank calculation.</li><br>		<li>Press '''OK''' to proceed with the compound ranking that outputs the calculation results into a new spreadsheet column (please see below). In case any of the fields indicated with red exclamation marks have been selected, the wizard will appear guiding the user through the '''[[Column Menu#Interval Manager Window\|Interval Manager]]''' window for each of those, allowing the assignment of the qualitative categories necessary for rank calculation.</li><br>
	</ol>		</ol>
	The newly calculated '''Rank''' column contains compound positions in the ranking list, i.e. the smaller this number is, the better is the analyzed profile for a particular molecule. Sort this column ascending to get your best compounds floating on top of the spreadsheet. Identical result in the '''Rank''' column indicates that a series of compounds received exactly the same score and consequently share the same position in the ranking. E.g. there are 20 compounds ranked as number “1”. This means that they all share the positions from the 1-st to the 20-th – the positions for subsequent compound(s) ranked lower will start from “21”. Therefore one should not expect that in a database of N compounds the '''Rank''' column will provide all the numbers from 1 to N. The higher the number of components (data columns) is used in the ranking the greater is the variability of the obtained ranking score and consequently the better is the separation between compounds and vice versa. Additionally it is possible to assign different importance factors to multiple ranking score elements.		The newly calculated '''Rank''' column contains compound positions in the ranking list, i.e. the smaller this number is, the better is the analyzed profile for a particular molecule. Sort this column ascending to get your best compounds floating on top of the spreadsheet. Identical result in the '''Rank''' column indicates that a series of compounds received exactly the same score and consequently share the same position in the ranking. E.g. there are 20 compounds ranked as number “1”. This means that they all share the positions from the 1-st to the 20-th – the positions for subsequent compound(s) ranked lower will start from “21”. Therefore one should not expect that in a database of N compounds the '''Rank''' column will provide all the numbers from 1 to N. The higher the number of components (data columns) is used in the ranking the greater is the variability of the obtained ranking score and consequently the better is the separation between compounds and vice versa. Additionally it is possible to assign different importance factors to multiple ranking score elements.
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	'''NOTE 1:''' Throughout this document, the categories are referred by generic names "Good" (green), "Average" (yellow), "Bad" (red), and "Undefined" (gray). However, as shown in the screenshots above, the predefined profiling functions have distinct category descriptions that reflect the classification of the underlying properties, e.g. for Ames test: "Mutagenic" = "Bad", "Non-mutagenic" = "Good"; for HIA: "Highly absorbed" = "Good", "Moderately absorbed" = "Average", "Poorly absorbed" = "Bad", etc.		'''NOTE 1:''' Throughout this document, the categories are referred by generic names "Good" (green), "Average" (yellow), "Bad" (red), and "Undefined" (gray). However, as shown in the screenshots above, the predefined profiling functions have distinct category descriptions that reflect the classification of the underlying properties, e.g. for Ames test: "Mutagenic" = "Bad", "Non-mutagenic" = "Good"; for HIA: "Highly absorbed" = "Good", "Moderately absorbed" = "Average", "Poorly absorbed" = "Bad", etc.
	<br />		<br />
			<br>
	'''NOTE 2:''' In the ranking score calculation “Undefined” category is treated as a most favorable following “Good”. This is because of the fact that both “Average” and “Bad” are obviously not “Good” while “Undefined” still retains a positive shade in the perspective, because “Undefined” can be as well found out to be “Good”. This means that the compounds with “Undefined” categories still carry substantial potential and are more interesting than their counterparts classified as “Average” in terms of the same properties even despite the fact that they require some further investigation.		'''NOTE 2:''' In the ranking score calculation “Undefined” category is treated as a most favorable following “Good”. This is because of the fact that both “Average” and “Bad” are obviously not “Good” while “Undefined” still retains a positive shade in the perspective, because “Undefined” can be as well found out to be “Good”. This means that the compounds with “Undefined” categories still carry substantial potential and are more interesting than their counterparts classified as “Average” in terms of the same properties even despite the fact that they require some further investigation.
	<br />		<br />

Kristina at 14:04, 4 July 2012

2012-07-04T14:04:56Z

← Older revision		Revision as of 14:04, 4 July 2012
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	<br>		<br>
	<br>		<br>
	# '''Properties''' - Calculate any from the variety of available PhysChem, ADME and Toxicity related properties. Opens the [[~~Spreadsheet~~ Calculate Menu#Properties Calculation\|Properties Calculation List]] window.<br><br>		# '''Properties''' - Calculate any from the variety of available PhysChem, ADME and Toxicity related properties. Opens the [[Calculate Menu#Properties Calculation\|Properties Calculation List]] window.<br><br>
	# '''Categories''' - Differentiate compounds into several qualitative classes (Good, Average, Bad and Unknown) according to the most relevant PhysChem, ADME and Tox properties using the built-in profiling functions. Opens the [[~~Spreadsheet~~ Calculate Menu#Categorization\|Categories Calculation List]] window.<br><br>		# '''Categories''' - Differentiate compounds into several qualitative classes (Good, Average, Bad and Unknown) according to the most relevant PhysChem, ADME and Tox properties using the built-in profiling functions. Opens the [[Calculate Menu#Categorization\|Categories Calculation List]] window.<br><br>
	# '''Rank''' - Perform compound ranking, i.e., the prioritization with respect to the favorable/unfavorable profile of the selected PhysChem, ADME or Tox properties. Opens the [[~~Spreadsheet~~ Calculate Menu#Ranking\|Rank]] window.<br><br>		# '''Rank''' - Perform compound ranking, i.e., the prioritization with respect to the favorable/unfavorable profile of the selected PhysChem, ADME or Tox properties. Opens the [[Calculate Menu#Ranking\|Rank]] window.<br><br>
	# '''Expression''' - Opens the [[~~Spreadsheet~~ Calculate Menu#Expression Editor\|Expression Editor]] window. The Expression editor is used for calculating new columns using logical, mathematical, or text operations on the already existing columns.<br>		# '''Expression''' - Opens the [[Calculate Menu#Expression Editor\|Expression Editor]] window. The Expression editor is used for calculating new columns using logical, mathematical, or text operations on the already existing columns.<br>
	<br>		<br>
	'''NOTE:''' '''ACD/Percepta''' takes advantage of multiple computing threads, as a result, some of its basic functionality (e.g. the ability to browse the spreadsheet, or perform detailed single structure analysis in the '''Module View''') is retained even at the time when any spreadsheet calculations are in progress. Regardless of the filters applied to the spreadsheet, commencing calculation procedure retrieves all compounds and predicts the corresponding values for all of them (so than no additional recalculation procedures would be necessary if filtering conditions are changed at a later time). The filter is re-applied again when the program completes all the calculations.		'''NOTE:''' '''ACD/Percepta''' takes advantage of multiple computing threads, as a result, some of its basic functionality (e.g. the ability to browse the spreadsheet, or perform detailed single structure analysis in the '''Module View''') is retained even at the time when any spreadsheet calculations are in progress. Regardless of the filters applied to the spreadsheet, commencing calculation procedure retrieves all compounds and predicts the corresponding values for all of them (so than no additional recalculation procedures would be necessary if filtering conditions are changed at a later time). The filter is re-applied again when the program completes all the calculations.

Kristina at 14:02, 4 July 2012

2012-07-04T14:02:29Z

← Older revision		Revision as of 14:02, 4 July 2012
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	==Calculate Menu==		==Calculate Menu==

	[[Image:Spreadsheet ~~calculate menu~~.png]]		[[Image:Spreadsheet Calculate Menu.png]]
	<br>		<br>
	<br>		<br>
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	<br>		<br>
	Calculate any from the variety of available PhysChem, ADME and Drug Safety related properties.<br>		Calculate any from the variety of available PhysChem, ADME and Drug Safety related properties.<br>
	[[Image:Spreadsheet ~~property calculator~~.png\|center]]<br>		[[Image:Spreadsheet Property Calculator.png\|center]]<br>

	<ol style="list-style-type:lower-latin">		<ol style="list-style-type:lower-latin">

Kristina at 14:01, 4 July 2012

2012-07-04T14:01:34Z

← Older revision		Revision as of 14:01, 4 July 2012
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	~~<!--~~ ==Calculate Menu== ~~-->~~		==Calculate Menu==

	[[Image:Spreadsheet calculate menu.png]]		[[Image:Spreadsheet calculate menu.png]]
	<br>		<br>

Kristina at 14:00, 4 July 2012

2012-07-04T14:00:22Z

Kristina: Created page with " Image:Spreadsheet calculate menu.png

# '''Properties''' - Calculate any from the variety of available PhysChem, ADME and Toxicity rel..."

2012-07-04T13:51:52Z

Created page with " Image:Spreadsheet calculate menu.png # '''Properties''' - Calculate any from the variety of available PhysChem, ADME and Toxicity rel..."

New page

[[Image:Spreadsheet calculate menu.png]]
 
 
# '''Properties''' - Calculate any from the variety of available PhysChem, ADME and Toxicity related properties. Opens the [[Spreadsheet Calculate Menu#Properties Calculation|Properties Calculation List]] window. 
# '''Categories''' - Differentiate compounds into several qualitative classes (Good, Average, Bad and Unknown) according to the most relevant PhysChem, ADME and Tox properties using the built-in profiling functions. Opens the [[Spreadsheet Calculate Menu#Categorization|Categories Calculation List]] window. 
# '''Rank''' - Perform compound ranking, i.e., the prioritization with respect to the favorable/unfavorable profile of the selected PhysChem, ADME or Tox properties. Opens the [[Spreadsheet Calculate Menu#Ranking|Rank]] window. 
# '''Expression''' - Opens the [[Spreadsheet Calculate Menu#Expression Editor|Expression Editor]] window. The Expression editor is used for calculating new columns using logical, mathematical, or text operations on the already existing columns. 
 
'''NOTE:''' '''ACD/Percepta''' takes advantage of multiple computing threads, as a result, some of its basic functionality (e.g. the ability to browse the spreadsheet, or perform detailed single structure analysis in the '''Module View''') is retained even at the time when any spreadsheet calculations are in progress. Regardless of the filters applied to the spreadsheet, commencing calculation procedure retrieves all compounds and predicts the corresponding values for all of them (so than no additional recalculation procedures would be necessary if filtering conditions are changed at a later time). The filter is re-applied again when the program completes all the calculations.
 
 

=== Properties Calculation ===

 
Calculate any from the variety of available PhysChem, ADME and Drug Safety related properties. 
[[Image:Spreadsheet property calculator.png|center]] 

<ol style="list-style-type:lower-latin">
<li>Type the text in the text field to perform quick search.</li>
<li>The list of properties available for calculation. '''NOTE:''' The actual list depends on the particular license, i.e. the combination of single-structure calculation modules present under the '''Module View'''.</li>
<li>Click an individual algorithm to select it. Press '''Ctrl''' while clicking to select multiple fields.</li>
<li>Use the arrow buttons to move selected fields between panes: [[File:Onearrow.png|Arrow Buttons]] move one or more selected fields and [[File:Twoarrows.png|Arrows Buttons]] move all fields between panes.</li>
<li>The list of properties selected for calculation.</li>
<li>Click “+” and “-” pictograms to expand/collapse the list of parameters required for calculation.</li>
<li>Click the [[File:add_ph_value.png]] pictogram to add required parameters. '''NOTE''': You can add up to 5 specified parameters. </li>
<li>Enter the required value.</li>
<li>Click '''OK''' to proceed with the calculations. For each algorithm selected, a new column will be created, to which the calculated values will be written.</li>
</ol>

 

=== Categorization ===

Differentiate compounds into several qualitative classes (Good, Average, Bad and Unknown) according to the most relevant PhysChem, ADME and Drug Safety-related properties using the built-in profiling functions. 
[[Image:Spreadsheet Profile calculator.png|center]]
 

<ol style="list-style-type:lower-latin">
<li>Type the text in the text field to perform quick search.</li>
<li>The list of the profiling functions.</li>
<li>Click an individual profiling function to select it. Press '''Ctrl''' while clicking to select multiple fields.</li>
<li>Use the arrow buttons to move selected fields between panes: [[File:Onearrow.png|Arrow Buttons]] move one or more selected fields and [[File:Twoarrows.png|Arrows Buttons]] move all fields between panes.</li>
<li>The list of profiling functions selected for calculation.</li>
<li>Click '''OK''' to proceed with the calculations. Each qualitative compound profile (Good, Average, Bad, Unknown) according to the corresponding property will be written to a separate new column of the spreadsheet.</li> 
</ol>

=== Ranking ===

Perform compound ranking, i.e., the prioritization with respect to the favorable/unfavorable profile of the selected PhysChem, ADME or Tox properties. 

[[Image:Spreadsheet Rank Calculator.png|center]]
 
<ol style="list-style-type:lower-latin">
<li>Type the text in the text field to perform quick search.</li>
<li>A list of all the columns available for use in compound ranking. Only fields containing qualitative category data (Good, Average, Bad, Undefined) can be used in rank calculation, therefore the list contains only the columns calculated using built-in categorization algorithms as well as columns containing any numerical (calculated within '''ACD/Percepta''' or imported) data that can be differentiated into aforementioned categories manually by the user. Red exclamation marks note the columns that have to be preprocessed prior to using them in ranking, i.e. the continuous data in them has to be split into intervals and each of those has to be assigned one of four available categories.</li>
<li>Click an individual column to select it. Press '''Ctrl''' while clicking to select multiple fields.</li>
<li>Use the arrow buttons to move selected fields between panes: [[File:Onearrow.png|Arrow Buttons]] move one or more selected fields and [[File:Twoarrows.png|Arrows Buttons]] move all fields between panes.</li>
<li>The list of selected columns to be used in compound rank calculation.</li>
<li>Press '''OK''' to proceed with the compound ranking that outputs the calculation results into a new spreadsheet column (please see below). In case any of the fields indicated with red exclamation marks have been selected, the wizard will appear guiding the user through the '''[[Spreadsheet Column Menu#Interval Manager Window|Interval Manager]]''' window for each of those, allowing the assignment of the qualitative categories necessary for rank calculation.</li> 
</ol>
The newly calculated '''Rank''' column contains compound positions in the ranking list, i.e. the smaller this number is, the better is the analyzed profile for a particular molecule. Sort this column ascending to get your best compounds floating on top of the spreadsheet. Identical result in the '''Rank''' column indicates that a series of compounds received exactly the same score and consequently share the same position in the ranking. E.g. there are 20 compounds ranked as number “1”. This means that they all share the positions from the 1-st to the 20-th – the positions for subsequent compound(s) ranked lower will start from “21”. Therefore one should not expect that in a database of N compounds the '''Rank''' column will provide all the numbers from 1 to N. The higher the number of components (data columns) is used in the ranking the greater is the variability of the obtained ranking score and consequently the better is the separation between compounds and vice versa. Additionally it is possible to assign different importance factors to multiple ranking score elements.
 
[[Image:Spreadsheet Calculated Rank.png|center]]
 
# Click to enable/disable the variable ranking score component weighting setup controls. These are automatically displayed on all the columns used in the corresponding rank calculation. If the spreadsheet contains more than one rank column , the variable ranking score component weighting setup controls can be activated for only one of them at a time, clicking “enable” on one of them will automatically disable the same controls of any other rank column active at the time.
# When active the column star ratings can be set up to differentiate between importance of various ranking score components. I.e. the fact that the property is within favorable or unfavorable range can have a non-uniform impact on the ranking score, depending on the star rating assigned to the column containing the categorized data for a particular property. Initially all the components are automatically assigned an equal weight.
 
'''NOTE 1:''' Throughout this document, the categories are referred by generic names "Good" (green), "Average" (yellow), "Bad" (red), and "Undefined" (gray). However, as shown in the screenshots above, the predefined profiling functions have distinct category descriptions that reflect the classification of the underlying properties, e.g. for Ames test: "Mutagenic" = "Bad", "Non-mutagenic" = "Good"; for HIA: "Highly absorbed" = "Good", "Moderately absorbed" = "Average", "Poorly absorbed" = "Bad", etc.
 
'''NOTE 2:''' In the ranking score calculation “Undefined” category is treated as a most favorable following “Good”. This is because of the fact that both “Average” and “Bad” are obviously not “Good” while “Undefined” still retains a positive shade in the perspective, because “Undefined” can be as well found out to be “Good”. This means that the compounds with “Undefined” categories still carry substantial potential and are more interesting than their counterparts classified as “Average” in terms of the same properties even despite the fact that they require some further investigation.
 
 

=== Expression Editor ===

The Expression Editor functions as a parser, allowing the user to create complex expressions using an easy-to-learn set of syntax rules. Expressions can be constructed using a set of mathematical and string functions, as well as logical and arithmetic operators.
 
[[Image:Spreadsheet Expression Editor.png|center]]
 

<ol style="list-style-type:lower-latin">

<li>The Edit window allows you to type constructs directly or insert functions and operators from the roll-down menus by double-clicking them.</li>
<li>Functions/operators and fields appear in the roll-down menus. Click any function sub-menu to expand/collapse it.</li>
<li>Roll-down menus can be viewed simultaneously by dragging them halfway up or down the pane.</li>
</ol>
 
The '''Expression Editor''' only accepts the listed functions.
 
Variables designate columns in a database spreadsheet.
*Variables are designated with brackets in the following manner - [variable] - and appear in a teal (greenish-blue) color. Example: [ID].
:*Brackets are not allowed as part of a variable name but are meant to separate the variable from the other parts of a filter expression.
:*Spaces following an open bracket "[" and before a close bracket "]" are allowed. Example: [ ID ]
:*Spaces within a variable name are not allowed; the Expression Editor will automatically display these as syntax errors in a burgundy (purplish-red) color. Example: [I D]
:*Text within a variable is not case sensitive. The following variable names are all identical: [ID] [Id] [iD] [id]
 
General operators appear in navy blue: +, -, /, *, <, >, <=, >=, <>, =.
 
Functions always appear in black.
 
Logical operators appear in black: And, Or, Not.
 
Arguments following functions must always be enclosed by parentheses that appear in navy blue. Example: Function(Argument)
 
Static constants can be used.
:*Real number constants are designated in green. Decimal points designate fractions and minus signs designate negative numbers. Examples: 6, -7.45767.
:*Scientific numbers are also recognized. Exponents can be designated using an upper or lower case “e”. Examples: -1.658476e-5, -1.62E2 = -162.
:*String static constants are designated using single quotation marks in the following manner - ‘molecule’ - and appear in purple.

← Older revision		Revision as of 14:00, 4 July 2012
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	<br>		<br>
	The '''Expression Editor''' only accepts the listed functions.		The '''Expression Editor''' only accepts the listed functions.
			<br>
	<br>		<br>
	Variables designate columns in a database spreadsheet.		Variables designate columns in a database spreadsheet.
	*Variables are designated with brackets in the following manner - [variable] - and appear in a teal (greenish-blue) color. Example: <span style="color:teal">[ID]</span>.		:*Variables are designated with brackets in the following manner - [variable] - and appear in a teal (greenish-blue) color. Example: <span style="color:teal">[ID]</span>.
	:*Brackets are not allowed as part of a variable name but are meant to separate the variable from the other parts of a filter expression.		:*Brackets are not allowed as part of a variable name but are meant to separate the variable from the other parts of a filter expression.
	:*Spaces following an open bracket "[" and before a close bracket "]" are allowed. Example: <span style="color:teal">[ ID ]</span>		:*Spaces following an open bracket "[" and before a close bracket "]" are allowed. Example: <span style="color:teal">[ ID ]</span>
	:*Spaces within a variable name are not allowed; the Expression Editor will automatically display these as syntax errors in a burgundy (purplish-red) color. Example: <span style="color:maroon">[I D]</span>		:*Spaces within a variable name are not allowed; the Expression Editor will automatically display these as syntax errors in a burgundy (purplish-red) color. Example: <span style="color:maroon">[I D]</span>
	:*Text within a variable is not case sensitive. The following variable names are all identical: <span style="color:teal">[ID] [Id] [iD] [id]</span>		:*Text within a variable is not case sensitive. The following variable names are all identical: <span style="color:teal">[ID] [Id] [iD] [id]</span>
	~~<br>~~
	General operators appear in navy blue: <span style="color:navy">+, -, /, *, <, >, <=, >=, <>, =</span>.		General operators appear in navy blue: <span style="color:navy">+, -, /, *, <, >, <=, >=, <>, =</span>.
	<br>		<br>
Line 106:		Line 107:
	<br>		<br>
	Arguments following functions must always be enclosed by parentheses that appear in navy blue. Example: Function<span style="color:navy">(</span><span style="color:green">Argument</span><span style="color:navy">)</span>		Arguments following functions must always be enclosed by parentheses that appear in navy blue. Example: Function<span style="color:navy">(</span><span style="color:green">Argument</span><span style="color:navy">)</span>
	~~<br>~~<br>		<br>
	Static constants can be used.		Static constants can be used.
	:*Real number constants are designated in green. Decimal points designate fractions and minus signs designate negative numbers. Examples: <span style="color:green">6</span>, <span style="color:green">-7.45767</span>.		:*Real number constants are designated in green. Decimal points designate fractions and minus signs designate negative numbers. Examples: <span style="color:green">6</span>, <span style="color:green">-7.45767</span>.
	:*Scientific numbers are also recognized. Exponents can be designated using an upper or lower case “e”. Examples: <span style="color:green">-1.658476e-5</span>, <span style="color:green">-1.62E2</span> = <span style="color:green">-162</span>.		:*Scientific numbers are also recognized. Exponents can be designated using an upper or lower case “e”. Examples: <span style="color:green">-1.658476e-5</span>, <span style="color:green">-1.62E2</span> = <span style="color:green">-162</span>.
	:*String static constants are designated using single quotation marks in the following manner - <span style="color:purple">‘molecule’</span> - and appear in purple.		:*String static constants are designated using single quotation marks in the following manner - <span style="color:purple">‘molecule’</span> - and appear in purple.

Calculate Menu - Revision history

Kristina: /* Properties Calculation */

Kristina: /* Properties Calculation */

Kristina at 14:10, 9 January 2015

Kristina at 11:38, 5 July 2012

Kristina at 14:04, 4 July 2012

Kristina at 14:02, 4 July 2012

Kristina at 14:01, 4 July 2012

Kristina at 14:00, 4 July 2012

Kristina: Created page with " Image:Spreadsheet calculate menu.png # '''Properties''' - Calculate any from the variety of available PhysChem, ADME and Toxicity rel..."

Kristina: Created page with " Image:Spreadsheet calculate menu.png

# '''Properties''' - Calculate any from the variety of available PhysChem, ADME and Toxicity rel..."