14 Commits

Author SHA1 Message Date
Greg Landrum
e35f7db009 Cleanup/get atoms and bonds (#9243) 2026-04-18 05:22:09 +02:00
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
Eisuke Kawashima
5cd27a242f Fix typo (#2862)
* Fix typo

* Reflect the comments

* Fix more typos
2019-12-31 06:43:27 +01:00
Greg Landrum
5cf8a6a9b7 Support for a JSON-based molecule interchange format (#1798)
* expose addRing to python

* backup commit

* basics of atom and bond loading

* basics of atom and bond loading

* do bond stereo too

* Loads of cleanups
Read conformers and molecule properties
Better tests
update one of the test values so that we aren't always testing ccw

* enable auto-download of rapidjson distrib

* reader now mostly done (still missing atomic/bond properties)

* a bit of optimization

* a bit of cleanup

* a bit more optimization

* backup

* test zero-order bonds

* prep work for writer (not done)

* add isotope support

* backup

* getting there with the writing

* progress on writing; still need to do the RDKit part though

* can now roundtrip, including chirality.
double bond stereo needs to wait for backend fixes

* add a timing test for benchmarking

* add a timing test for benchmarking

* add another template

* add parse params; optionally set bond types to aromatic; add python wrapper

* disable benchmark run by default

* write conformers

* refactoring

* docs

* port to commonchem

* switch representation

* start reading and writing properties

* fix a memory problem

* set a common_property for gasteiger charges

* parse partial charges

* add partial charge writing

* reformatting

* add support for disabling parts of the parsing

* remove the "name" property from files

* editing

* more post-review changes

* make the molinterchange build optional

* make them really optional
2018-04-02 05:12:03 +02:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
97022be3fe use SP3 params as default for sulfur; add tests for #485;
Fixes #485
2015-04-21 06:48:52 +02:00
Greg Landrum
6dcbdb246b at this point I think all descriptors and fingerprints work 2012-02-25 07:14:29 +00:00
Greg Landrum
6fa65fbc68 move the _VSA descriptors into C++ 2011-03-21 05:02:12 +00:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
e05580e495 This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties
instead of using the property map interface.
A nice side-effect is that the wart of having to use property maps to loop over bonds or atom neighbors
is now gone.
This potentially breaks lots of client C++ code.
2009-02-11 20:19:25 +00:00
Greg Landrum
4dc3d63fcd Update requirements.
Minor cleanups in some cpps
Finish the changes so that fileparsers don't throw exceptions unless
the file is not found.
2008-08-19 03:05:58 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00