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Release_2017_03
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13 Commits

Author SHA1 Message Date
Brian Kelley
ea8d7e68f9 Dev/rdmmpa api update (#1291) 
* Adds FragmentMol with minCuts specified

* Adds ability to cut by bond indices as opposed to smarts patterns

* Fixed API (remove maxBondCuts when bonds are sent in)

* Adds bond api test

* Fixes docs

* Small doc change

* Removes cstdint

* Adds ValueError minor bond retrieval optimization

* Removes fragMolHelper4

* Tests ValueError

* py3 fix
 2017-02-27 17:08:01 +01:00
Greg Landrum
adbfb5bd8b Fixes #1044 (#1077) 2016-09-23 04:57:27 +02:00
Greg Landrum
cf7ceab383 remove wave of warnings 2016-03-30 13:09:59 +02:00
Riccardo Vianello
d1f206e923 replace std::map::at with std::map::operator[] 2016-01-12 20:53:22 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
39b69b3600 Adds maxCutBonds to MMPA interface to limit combinitorial explosion 2015-11-11 08:02:11 -05:00
Brian Kelley
fe42eb87ef Fixes a memory leak in fragmentMol 2015-11-11 07:23:40 -05:00
Greg Landrum
11f5df5746 Fixes #655 2015-11-02 04:36:50 +01:00
Alexander Savelyev
5be9540e39 mmpa: fix bug with num_of_cuts > 2 case 2015-08-14 14:57:42 +03:00
Alexander Savelyev
18e15956aa fix MMPA bugs for some tests 2015-08-04 14:49:51 +03:00
Alexander Savelyev
e60c4c2b8d mmpa: remove boost_regex dependency at all. Add new test references 2015-06-19 13:55:40 +03:00
Alexander Savelyev
31786455d7 updates to mmpa. reduce number of smiles parsing 2015-06-03 12:14:38 +03:00
Alexander Savelyev
e16d51ed8a mmpa first version was added 2015-05-08 16:47:55 +03:00