6 Commits

Author	SHA1	Message	Date
Greg Landrum	1727ffd538	Fix the way carbon is handed in cleanupOrganometallics() (#8301) ... * allow cleanupOrganometallics to work with carbon * do not use cleanupOrganometallics with mol2 * fix handling of C atoms in cleanupOrganometallics * add test for #8312 * Update Code/GraphMol/MolOps.cpp Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com> --------- Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>	2025-03-03 17:30:41 +01:00
Nic Zonta	196dde4b04	fix problems with template matching (#7975) ... * fix compilation error * wip * undo change to CMakeLists * add test --------- Co-authored-by: greg landrum <greg.landrum@gmail.com>	2025-01-17 06:42:28 +01:00
Ricardo Rodriguez	c01ca64ac1	Fixes #8065 (#8066) ... * add test + fix * simplification Co-authored-by: Greg Landrum <greg.landrum@gmail.com> --------- Co-authored-by: Greg Landrum <greg.landrum@gmail.com>	2024-12-12 06:11:23 +01:00
Ricardo Rodriguez	39d4662ae7	Throw when attempting to normalize a Zero RDGeom::Point (#8008) ... * throw if close to zero * fix moldraw2DTestCatch * Fix testRGroupDecomp * fix one test in distGeomHelpersCatch * fix tests in distGeomHelpersCatch * retry finding a dir vector when adding Hs * push UFF fixes to calculateCosY * fix the setTerminalAtomCoords deg 4 patch * add a test * reduce zero tolerance	2024-11-19 04:33:22 +01:00
Greg Landrum	b1663052b8	Remove Descriptors as a dependency of many other RDKit libraries (#7700) ... * move mol weight and formula calculators to MolOps and refactor them a bit. The descriptors are still there and should remain. * remove other unnecessary dependencies on Descriptors * Update adapter.cpp Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com> --------- Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>	2024-08-13 13:22:43 +02:00
Greg Landrum	a26ea07d21	Fixes #7556 (#7646) ... * backup, does not work * fix a copy-pasta typo remove debugging messages all tests pass here * last bit of modernization	2024-07-22 16:34:08 +02:00