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)
