Commit Graph

9 Commits

Author SHA1 Message Date
Christian Ribeaud
de499c2ef8 Support more formats and add new method returning deleted fragments (#1432)
* Support more formats and add new method returning deleted fragments

* Reduce number of changes and make more visible what has really changed

* Add 'UnitTestSaltRemover' and perform changes suggested by review

* Add support for 'smi' file

* Improve doctest regarding new functionality

* Following suggestions made by collaborator

* Be consistent with 'ValueError' and add an example without tuple destructuring
2017-07-02 11:28:15 +02:00
gedeck
c1552d06db Add test artifact to gitignore (#1326)
* Add test artifact to gitignore

* Removed the bin directory from gitignore
2017-02-22 07:31:13 -05:00
gedeck
7d3a8b940a Remove deprecated string module functions (#1223)
* 1194: Review assignments of range in Python code 

Task-Url: https://github.com/rdkit/rdkit/issues/1194
Either wrapped the range expression into a list or made sure that the
code is working with a range object.

* Removed use of deprecated string module functions
2016-12-21 17:02:03 +01:00
Greg Landrum
11f039069e prep for release:
release notes update
version name
2016-11-04 04:56:36 +01:00
Greg Landrum
4f2ec84e7b Add some 3D molecular descriptors (#1084)
* update .gitignore

* foundation for 3D descriptors
move PBF into core

* cleanup work

* a bit more cleanup

* move the principal moments calc to MolTransforms

* cleanup

* cleanups

* add caching of the principal moments and values

* do not include the 3D descriptors in MolDescriptors.h

* the properties are computed

* add PMI descriptors and tests

* add tests for NPR descriptors

* return 0 when the largest PMI is zero

* PMI edge case tests

* NPR edge case tests

* PBF edge case tests

* PBF edge case tests

* more edge cases

* add a few more 3d descriptors

* add defns to docs

* tests for the new descriptors

* add versions to new descriptors

* add 3d descriptors to python wrapper

* add eigen support to the travis build

* try to get non-windows builds working

* remove computeCovarianceMatrix() from java wrapper

* make pmi property names "private"
2016-10-10 08:34:08 -04:00
gedeck
01dda4a2bc Issue #1066: Improved .gitignore file (#1068)
The additional entries in the .gitignore file cover all files created
during the build and test phase of RDkit.
2016-09-18 19:49:26 -07:00
Greg Landrum
4d17f8a4ec Dev/doc updates 2 sept (#1055)
* doc update from Dave Cosgrove

* update contrib docs

* actually do something with .gitignore
2016-09-02 16:02:04 +02:00
Juuso Lehtivarjo
752e41a2bc Deleted accidentally pushed irrelevant files 2016-02-09 10:18:04 +02:00
Juuso Lehtivarjo
bf05e4f3a2 Bug Fix to getShortestPath #2 2016-02-08 13:28:38 +02:00