Greg Landrum
24f1737839
Remove a bunch of Python2-related warts ( #2315 )
...
* remove all of the "from __future__" imports
* remove the first batch of rdkit.six imports/uses
* next step of rdkit.six removal
* removing xrange, range, and some maps
* next round of removals
* next round of cleanups
* fix inchi test
* last bits of "from rdkit.six" are gone
* and the last of the six stuff is gone
* strange importlib problem
2019-03-06 20:43:49 -05:00
gedeck
bb707f9e02
Python 3 compatibility (issue #398 ) ( #1192 )
...
* Replace xrange with range or import from rdkit.six
* Remove use of string.lower
* The import of xrange in MolSurf added it to the Descriptors._descList
2016-12-16 08:11:28 +01:00
gedeck
e9af48ffd7
Issue1071/yapf ( #1078 )
...
* Issue #1071 : add yapf configuration file
* yapf formatting of Code directory
* yapf formatting of Contrib directory
* yapf formatting of Data directory
* yapf formatting of Docs directory
* yapf formatting of External directory
* yapf formatting of Projects directory
* yapf formatting of Regress directory
* yapf formatting of Scripts directory
* yapf formatting of Web directory
* yapf formatting of rdkit directory
2016-09-23 04:58:46 +02:00
Riccardo Vianello
95f60d21bc
python3 portability fixes for pandas and the ipython notebook
2014-09-11 23:49:45 +02:00
Greg Landrum
4a5744a09f
move base fraggle similarity code to rdkit.Chem.Fraggle
2013-10-22 07:32:37 +02:00
Greg Landrum
74a44124df
move base fraggle similarity code to rdkit.Chem.Fraggle
2013-10-22 07:31:20 +02:00
Greg Landrum
4862fa9095
rename FraggleLib -> FraggleSim
2013-10-15 07:39:21 +02:00
Greg Landrum
87f2b3cee0
add some tests and a GetFraggleSimilarity() function
2013-10-15 07:32:27 +02:00
Greg Landrum
26d44ee7f5
more cleanup
2013-10-15 07:10:44 +02:00
Greg Landrum
54c9054ca9
efficiency
2013-10-15 07:00:04 +02:00
Greg Landrum
1325a3d465
move the implementation code to FraggleLib.py
2013-10-15 06:51:56 +02:00
Greg Landrum
efdeffbede
move the similarity calculation to its own function
2013-10-15 06:15:12 +02:00
Greg Landrum
184a0443d0
more cleanup
2013-10-15 05:42:51 +02:00
Greg Landrum
356dabbd8c
backup
2013-10-15 05:10:08 +02:00
Greg Landrum
208b1d3503
start cleanup
2013-10-15 02:17:59 +02:00
Greg Landrum
885daac991
remove file from the benchmarking repo
2013-10-15 01:47:58 +02:00
Greg Landrum
3b6568c186
basic unit testing for the first part
2013-10-14 06:05:12 +02:00
Greg Landrum
83b1b1a5c2
fraggle.generate_fraggle_fragmentation() can now be used on import
2013-10-14 05:55:37 +02:00
Greg Landrum
aca5041c9d
some cleanup work
2013-10-14 05:51:34 +02:00
Greg Landrum
715a383e06
some cleanup work
2013-10-14 05:47:44 +02:00
Greg Landrum
c6de52ef2c
minor cleanup
2013-10-13 08:11:19 +02:00
Greg Landrum
b86c5db098
move data files to data/ dir
2013-10-13 06:13:51 +02:00
Greg Landrum
c75c9d0685
corresponds to 8 Oct. verison from Jameed
2013-10-13 06:08:07 +02:00
