Paolo Tosco
Paolo Tosco
This has probably the same underlying cause as #4884. I'll try and have a look as time allows.
> @ptosco do you know if these changes fix #3965? @rachelnwalker Unfortunately they don't. I'll try and see if I can do something for that one.
I am going to update this very soon - please don’t spend time in reviewing this as it is going to change significantly.
I'll take a look later today.
@macraild In this second case the canonical tautomers differ because they are not actually canonical, as the `maxTransforms` limit was reached before the enumeration could be completed. If you increase...
@greglandrum I agree that Minimal is not really such anymore, and it will only get worse. We could add `cmake` `RDK_MINIMAL_FINGERPRINTS`, `RDK_MINIMAL_REACTIONS`, `RDK_MINIMAL_MCS` parameters defaulting to `OFF` and use precompiler...
OK for a follow-up PR to opt feature in and out MinimalLib. I am all in favor of passing parameters as JSON. I’ll update this PR accordingly and deprecate the...
@MichelML Thanks for offering to do that. When I will add support for FMCS I will figure out how much the various components add to the overall size of the...
@pcko1 I don’t believe there is one at the moment, but quick googling suggests a number of solutions, such as https://pypi.org/project/chemcoord/ (Python), OpenBabel (C, C++)
@tarungog you can check currently available functionality in the C++ and Python API docs. There is a `calcGrad` accessor on the `ForceField` object accessible from both C++ and Python that...