Hello everyone,
This is a person who is very new to RDkit, even more I have no knowledge of
Python language.
At the moment, boldly I am trying to write fdef file and am in the process of
studying what "Greg Landrum" had written previously.
Before I even fire away question, I wish to share some of excerpt of his coding
to you. So you see what I am talking about.
------------------------------------------------------------
DefineFeature AcidicGroup [C,S](=[O,S,P])-[O;H1,H0&-1]
Family NegIonizable
Weights 1.0,1.0,1.0
EndFeature
AtomType Carbon_NotDouble [C;!$(C=*)]
AtomType BasicNH2 [$([N;H2&+0][{Carbon_NotDouble}])]
-------------------------------------------------------------
I think I understand what 'AtomType', 'DefineFeature', and 'Family' are. They
are syntax to define atom, chemical feature and chemical group. And I think you
can come up with any name you want after those syntax.
Caveat for me is.... I have no idea what to put after 'Weights' syntax.
I understand that you put either 1.0 or multiple 1.0s along with commas, but I
have no clue what that even means.
I need some experts out in the community to advise me.
For those of you who are experts, I know that this is very trivial thing, but
novice like me I am quite lost. If you could guide me through, it will be a
great help:)
With sincere heart,
>From Yurie T. Kim
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