chemaxoncalctau
Differences
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chemaxoncalctau [2012/10/11 23:12] – created rkiss | chemaxoncalctau [2012/10/14 12:02] – rkiss | ||
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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.txt · Last modified: 2012/10/15 09:16 by rkiss