add flag to not turn bonds to metals into zobs

schrodinger / coordgenlibs

Schrodinger-developed 2D Coordinate Generation

BSD 3-Clause "New" or "Revised" License

42 stars 28 forks source link

Closed ZontaNicola closed 4 years ago

ZontaNicola commented 4 years ago

added flag to not turn single and double bonds to metals into zobs.

added automated test to show the length of the bond is around the same as a single bond (zobs to metals usually are stretched out)

greglandrum commented 4 years ago

The API looks good to me and I've confirmed on the RDKit side that this fixes both the issues that we had previously observed.

d-b-w commented 4 years ago

I've merged this PR