Re: [Rdkit-devel] Pharm2D -- 4-point pharmacophores

2016-02-09 Thread Greg Landrum
Hi Ondrej, There's an illustration of the representation here: http://rdkit.org/docs/RDKit_Book.html#representation-of-pharmacophore-fingerprints Some discussion in the code of the terminology used: https://github.com/rdkit/rdkit/blob/master/rdkit/Chem/Pharm2D/Generate.py#L11 and an illustration o

[Rdkit-devel] Pharm2D -- 4-point pharmacophores

2016-02-09 Thread Ondrej Micka
Hello, I'd like to implement four-point (or generally N-point) pharmacophores into rdkit's Pharm2D module. It seems that same parts of the module can support more-than-three-point pharmacophores without any modification, while some other can't. Is there any more thorough documentation than the