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generation of 2D pharmacophores **Notes** - The terminology for this gets a bit rocky, so here's a glossary of what terms used here mean: 1) *N-point pharmacophore* a combination of N features along with distances betwen them. 2) *N-point proto-pharmacophore*: a combination of N feature definitions without distances. Each N-point proto-pharmacophore defines a manifold of potential N-point pharmacophores. 3) *N-point scaffold*: a collection of the distances defining an N-point pharmacophore without feature identities. See Docs/Chem/Pharm2D.triangles.jpg for an illustration of the way pharmacophores are broken into triangles and labelled. See Docs/Chem/Pharm2D.signatures.jpg for an illustration of bit numbering
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logger = logger()
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_verbose = 0
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Imports: Utils, SigFactory
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generates a 2D fingerprint for a molecule using the parameters in _sig_ **Arguments** - mol: the molecule for which the signature should be generated - sigFactory : the SigFactory object with signature parameters NOTE: no preprocessing is carried out for _sigFactory_. It *must* be pre-initialized. - perms: (optional) a sequence of permutation indices limiting which pharmacophore combinations are allowed - dMat: (optional) the distance matrix to be used |
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Generated by Epydoc 3.0.1 on Sat Apr 23 18:49:15 2016 | http://epydoc.sourceforge.net |