mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
865175104b
in the MolTransforms namespace:
* getBondLength(conf, iAtomId, jAtomId)
(only in this case, atoms need not be covalently bonded)
* setBondLength(conf, iAtomId, jAtomId, value)
* getAngleRad(conf, iAtomId, jAtomId, kAtomId)
* setAngleRad(conf, iAtomId, jAtomId, kAtomId, value)
* getAngleDeg(conf, iAtomId, jAtomId, kAtomId)
* setAngleDeg(conf, iAtomId, jAtomId, kAtomId, value)
* getDihedralRad(conf, iAtomId, jAtomId, kAtomId, lAtomId)
* setDihedralRad(conf, iAtomId, jAtomId, kAtomId, lAtomId, value)
* getDihedralDeg(conf, iAtomId, jAtomId, kAtomId, lAtomId)
* setDihedralDeg(conf, iAtomId, jAtomId, kAtomId, lAtomId, value)
- added the corresponding Python wrappers in rdMolTransforms
(same prototype as C++; as usual all Python methods
have an uppercase initial)
- added relevant C++/Python tests
61 lines
2.5 KiB
Plaintext
61 lines
2.5 KiB
Plaintext
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RDKit 3D
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M END
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