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4 Commits

Author SHA1 Message Date
Greg Landrum
da6cd73168 Run clang-format across everything (#7849) 
* run clang-format-18 across Code/*.cpp and Code/*.h

* run clang-format-18 across External
 2024-09-26 13:39:02 +02:00
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
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
Eisuke Kawashima
b2f755e64b Support XYZ format for output (#2498) 2019-07-12 05:26:42 +02:00