5 Commits

Author SHA1 Message Date
Greg Landrum
fa048eacc5 Replace GetImplicitValence() and GetExplicitValence() with GetValence() (#7926) 2025-01-28 21:09:03 +01:00
Greg Landrum
d41752d558 run clang-tidy with readability-braces-around-statements (#2899)
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke

* fix problem on windows
2020-01-25 14:19:32 +01:00
Greg Landrum
848aacc231 add export flags for the MolStandardize library (#2072) 2018-09-29 07:43:07 +02:00
Greg Landrum
abcecf7456 enable SVG parsing from Python (#2045)
* add SVG parsing to python
re-enable the moldraw2d tests

* A couple of fixes connected to #2029

* handle problems parsing atom/bond SMILES

* wrap the whole thing in the <metadata> tag

* patch a memory allocation problem in the maeparser v1.0.0 (#2044)
2018-09-17 20:20:21 +02:00
Greg Landrum
b91daa8ab9 Allow dumping interchange information into SVG files (#2030)
* add atoms

* add bonds

* backup

* Fixes #2029

* Get metadata working for drawMolecules()

* add to python wrapper
const correctness

* also connected to #2029: make sure bond direction also ends up in the output

* initial version of an SVG->ROMol parser
this is in the wrong place, but I wanted to make sure it actually works

* move svg parser to a more reasonable location
there is still some work to be done here

* add conformer parsing
2018-09-17 06:49:43 +02:00