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MehmetAzizYirik / MAYGEN

MAYGEN is an open source chemical structure generator based on the orderly graph generation method.
MIT License
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Add structure filters #115

Open boglet opened 2 years ago

boglet commented 2 years ago

Excellent work! Thank you.

One of the use-cases is to use the generator to create a small(ish) set of potential structures that fit key structural criteria. It would be great to be able to filter output through "good lists" and "bad lists" (structural features that must be present and those that mustn't be present). Likewise, filtering based on max- min- ring sizes.

The easy way is to do this post generation and prior to output, the performant way is to prevent generation (although I suspect that this is much more difficult). The post generation filter could be done with a SMARTS filter in CDK...

MehmetAzizYirik commented 2 years ago

@boglet Thanks a lot. The badlist & goodlist functionalities are in our future plans for MAYGEN and we will hopefully have some new functionalities. As you explained, MAYGEN still can be used with the post processing steps. For an astrobiology project using MAYGEN, we performed the post generation process to eliminate forbidden structures using some other descriptors and functionalities of CDK.