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18 Commits

Author SHA1 Message Date
David Cosgrove
f48c87444d Expose replaceAtomWithQueryAtom to Python (#7380) 
* Expose QueryOpts::replaceAtomWithQueryAtom.

* Indentation error.

* Response to review.

* Update docstrings in response to review.

---------

Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
 2024-05-07 06:50:59 +02:00
Greg Landrum
10cec705f8 expose two missing queryatom types to python (#6158) 2023-03-05 05:56:37 +01:00
Greg Landrum
ed7a0a891e Fixes #3198 (#3200) 2020-05-30 10:58:20 -04:00
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
Brian Kelley
46d68bbe67 Add ExplicitBitVect prop and query (#2384) 
* Add ExplicitBitVect prop and query

* Fix for review comments
 2019-04-03 04:46:14 +02:00
Greg Landrum
4049814132 Support some cactvs extensions to SMARTS (#1704) 
* add queries for the number of heteroatom neighbors

* support cactvs "z" extension
this includes support for range queries on z that could
be extended to other query types as well

* extend range query extension to other SMARTS primitives

* add the less-than and greater-than versions of the range queries

* updates and new tests

* update .cmake files

* support [#6] in SMILES

* document SMILES extensions (such as they are)

* Add support for cactvs's Z queries

* add support for ^4 and ^5

* get tests running
doc update

* book updates

* update .cmake files
 2018-01-04 12:00:39 -05:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
Greg Landrum
6745264a82 Adds some additional canned atom and bond query definitions (#1047) 
* atoms: radical electrons and presence of a chiral tag

* bonds: presence of stereo

* add new atom queries to python wrapper

* add queries for missing atom chiral tags
 2016-09-09 10:31:02 -04:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
403a3d6b7c Suppresses Boost warnings 2015-10-18 13:41:03 -04:00
Brian Kelley
93f31d07cd RDKit python API learns Atom/Bond Queries on properties 
BondQuery was exposed to python
Atoms and Bonds can now set and Query String/Int/Bool
 and Double properties through python.
 2015-03-11 23:22:35 -04:00
Brian Kelley
90696994bc RDKit learns how to make HasPropertyQuery atoms/bonds from python 2015-03-11 20:15:21 -04:00
Greg Landrum
74ee2d5614 more query atom expansions for Issue #183 2013-12-19 05:33:17 +01:00
Greg Landrum
819272f375 initial batch of decent QueryAtom support for python; 
Fixes #181
 2013-12-17 05:55:18 +01:00
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
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