Default is *AutoFragmentFP* - --minPath=val: minimum path length to be included in fragment-based fingerprints. Default is *1*. - --maxPath=val: maximum path length to be included in fragment-based fingerprints. Default is *7*. - --nBitsPerHash: number of bits to be set in the output fingerprint for each fragment. Default is *4*. - --discrim: use of path-based discriminators to hash bits. Default is *false*. - -V: include valence information in the fingerprints Default is *false*. - -H: include Hs in the fingerprint Default is *false*. - --useMACCS: use the public MACCS keys to do the fingerprinting (instead of a daylight-type fingerprint) """ if __name__ == '__main__': FingerprintMols.message("This is MolSimilarity version %s\n\n"%(__VERSION_STRING)) FingerprintMols._usageDoc=_usageDoc details = FingerprintMols.ParseArgs() ScreenFromDetails(details)
Default is *AutoFragmentFP* - --minPath=val: minimum path length to be included in fragment-based fingerprints. Default is *1*. - --maxPath=val: maximum path length to be included in fragment-based fingerprints. Default is *7*. - --nBitsPerHash: number of bits to be set in the output fingerprint for each fragment. Default is *4*. - --discrim: use of path-based discriminators to hash bits. Default is *false*. - -V: include valence information in the fingerprints Default is *false*. - -H: include Hs in the fingerprint Default is *false*. - --useMACCS: use the public MACCS keys to do the fingerprinting (instead of a daylight-type fingerprint) """ if __name__ == '__main__': FingerprintMols.message("This is MolSimilarity\n\n") FingerprintMols._usageDoc = _usageDoc details = FingerprintMols.ParseArgs() ScreenFromDetails(details)
Default is *AutoFragmentFP* - --minPath=val: minimum path length to be included in fragment-based fingerprints. Default is *1*. - --maxPath=val: maximum path length to be included in fragment-based fingerprints. Default is *7*. - --nBitsPerHash: number of bits to be set in the output fingerprint for each fragment. Default is *4*. - --discrim: use of path-based discriminators to hash bits. Default is *false*. - -V: include valence information in the fingerprints Default is *false*. - -H: include Hs in the fingerprint Default is *false*. - --useMACCS: use the public MACCS keys to do the fingerprinting (instead of a daylight-type fingerprint) """ if __name__ == '__main__': FingerprintMols.message("This is MolSimilarity version %s\n\n" % (__VERSION_STRING)) FingerprintMols._usageDoc = _usageDoc details = FingerprintMols.ParseArgs() ScreenFromDetails(details)
Default is *AutoFragmentFP* - --minPath=val: minimum path length to be included in fragment-based fingerprints. Default is *1*. - --maxPath=val: maximum path length to be included in fragment-based fingerprints. Default is *7*. - --nBitsPerHash: number of bits to be set in the output fingerprint for each fragment. Default is *4*. - --discrim: use of path-based discriminators to hash bits. Default is *false*. - -V: include valence information in the fingerprints Default is *false*. - -H: include Hs in the fingerprint Default is *false*. - --useMACCS: use the public MACCS keys to do the fingerprinting (instead of a daylight-type fingerprint) """ if __name__ == '__main__': FingerprintMols.message("This is MolSimilarity\n\n") FingerprintMols._usageDoc = _usageDoc details = FingerprintMols.ParseArgs() ScreenFromDetails(details)