Commit Graph

2 Commits

Author SHA1 Message Date
Greg Landrum
caaa7406be Fixes #4127 (#4129)
Also adds fixes for some related problems I noticed while fixing this one.
2021-05-18 15:39:15 +02:00
Eisuke Kawashima
f4c7d341e7 Support Chemical Markup Language, CML, for writing (#3024)
* Support Chemical Markup Language, CML, for writing

Implement RDKit::MolToCMLBlock and RDKit::MolToCMLFile
http://www.xml-cml.org/

* a number of cleanups and fixes

1. stop writing the cml: namespace to the output. Tools like marvin can't read that and it's not nececssary
2. fix the H count
3. continue writing atom info for 2D confs
4. simplify the writing of atom parity

* make the conformer optional
write bond hash/wedge information

* update the expected python results

* Remove overloaded function

Co-authored-by: greg landrum <greg.landrum@gmail.com>
2021-04-29 05:00:21 +02:00