OpenEye-Contrib / SMG

A program to generate 2D pharmacophore fingerprints.
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no SMARTS file for the ph4 site definitions? #1

Open UnixJunkie opened 7 years ago

UnixJunkie commented 7 years ago

Hello, If I am not mistaken, this source code is not very useful without such a file, right? Did I miss it somewhere in the source tree? Regards, Francois.

DavidACosgrove commented 7 years ago

Hi Francois, In the test_dir directory there's two files test.points and test.smt which between them define a fairly comprehensive set of features. You will need both to generate the ph4 features. There's quite a lot of annotation in test.smt explaining what they all do should you wish to edit them. Cheers, Dave