Greg Landrum
Greg Landrum
Hi, I'm doing a very much overdue update of the opsin library used in the RDKit KNIME nodes (we're currently using 1.3.0) and while running the tests, I ran across...
As-is, maeparser will not compile with g++ using `-std=gnu++20` because `MaeBlock.hpp` has some constructors and destructors which include explicit template information. I'm not sure this was ever required, but it's...
The coordinates generated for this molecule are all NaN: `C1C=CC=C2C1=CSC=C3C(=O)OOOC(=O)C(=CC(=O)N3)OC2=O` This was the molecule which caused the crash in #106
This one was reported by @lucasmorin222 in the RDKit tracker (https://github.com/rdkit/rdkit/issues/4845), but I've confirmed that it's a coordgen problem. I don't have a straight reproducible for coordgen, but this bit...
The attached zip file contains a set of SDFs where I noticed either problems caused by using a template when generating coordinates or the coordinates not honoring the template. In...
It looks like templates either aren't being used with the version of coordgen that the RDKit is using (v1.3.2) or norbornane isn't in the template file (which seems unlikely): ...
There's a lot of core RDKit code which still uses old patterns. This is a start at what will be a long process of cleaning that up.
This module hasn't worked for a while, get rid of it.
Finishes what was started in https://github.com/rdkit/rdkit/pull/7165 ---- 📚 Documentation preview 📚: https://rdkit--7226.org.readthedocs.build/en/7226/
The problem was that ET terms were being applied within the atoms that were in the coordmap. This disables that and adds tighter distance constraints between coordMap atoms when doing...