chemaxoncalctau
Differences
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| chemaxoncalctau [2012/10/11 23:12] – created rkiss | chemaxoncalctau [2012/10/15 09:16] (current) – rkiss | ||
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| ====== ChemAxon Tautomers calculator ====== | ====== ChemAxon Tautomers calculator ====== | ||
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| + | {{: | ||
| Number of tautomers at the given pH | Number of tautomers at the given pH | ||
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| ==== Options ==== | ==== Options ==== | ||
| + | == Dominant tautomers == | ||
| - | Dominant tautomers | ||
| Takes dominant tautomers only | Takes dominant tautomers only | ||
| - | Rational tautomers | + | == Rational tautomers |
| Takes rational tautomers only. Only effective when Dominant tautomers are selected. | Takes rational tautomers only. Only effective when Dominant tautomers are selected. | ||
| - | pH | + | == pH == |
| Considers pH effect at the given pH (blank: doesn’t consider pH effect) | Considers pH effect at the given pH (blank: doesn’t consider pH effect) | ||
| - | Path length | + | == Path length |
| Maximum allowed length of the tautomerization path in chemical bonds | Maximum allowed length of the tautomerization path in chemical bonds | ||
| - | Protect aromaticity | + | == Protect aromaticity |
| Calculated number of tautomers by retaining input aromatic system | Calculated number of tautomers by retaining input aromatic system | ||
| - | Protect charge | + | == Protect charge |
| Calculated number of tautomers by retaining input charges | Calculated number of tautomers by retaining input charges | ||
| - | Protect double bond stereo | + | == Protect double bond stereo |
| Calculated number of tautomers by retaining input double bond stereo configurations | Calculated number of tautomers by retaining input double bond stereo configurations | ||
| - | Protect all tetrahedral centers | + | == Protect all tetrahedral centers |
| Generate tautomers by retaining all input tetrahedral configurations | Generate tautomers by retaining all input tetrahedral configurations | ||
| - | Protect labeled tetrahedral centers | + | == Protect labeled tetrahedral centers |
| Generate tautomers by retaining labeled input tetrahedral configurations | Generate tautomers by retaining labeled input tetrahedral configurations | ||
| - | Protect ester groups | + | == Protect ester groups |
| Generate tautomers by retaining ester groups | Generate tautomers by retaining ester groups | ||
| - | Exclude antiaromatic compounds | + | == Exclude antiaromatic compounds |
| Generate tautomers by excluding antiaromatic compounds | Generate tautomers by excluding antiaromatic compounds | ||
| - | Filter out symmetrical structures | + | == Filter out symmetrical structures |
| Generate tautomers by filtering out symmetrical structures | Generate tautomers by filtering out symmetrical structures | ||
chemaxoncalctau.1349997136.txt.gz · Last modified: by rkiss