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schrodinger / coordgenlibs

Schrodinger-developed 2D Coordinate Generation
BSD 3-Clause "New" or "Revised" License
42 stars 28 forks source link

CRDGEN-270 #87

Closed ZontaNicola closed 3 years ago

ZontaNicola commented 3 years ago

I added a template for C1C2CC1C2 aka bicycle (1.1.1) pentane. I had to change the ring system semplification logic slightly so that the template is picked up.

d-b-w commented 3 years ago

@ZontaNicola - I merged the SMILES test generator PR if you want to use that to write a test for this.

ZontaNicola commented 3 years ago

@d-b-w I can see the commit with the test, does it not show up for you?