Files
rdkit/Code/GraphMol/FileParsers/XYZFileWriter.cpp
PatrickPenner aaa06faa0f Custom decimal precision (#7229)
* MolToMolBlock V3000 double precision coordinates

- Added MolWriteParams
- Added python interfaces with MolWriteParams
- Added double precision test

* Added params interface for file writing functions

* First comments

- read precision from stream and reset
- MolWriteParams renamed to MolWriterParams

* MolToMrv and MolToXYZ precision interface extension

- extend the mol to marvin and mol to XYZ functions with coordinate precision
- propogate to python interface
- harmonized documentation occasionally

* Implement review
2024-03-17 06:03:03 +01:00

1.8 KiB