10 Commits

Author SHA1 Message Date
Marco Visani
7beee94603 updated Morgan fingerprint generation to remove warnings (#8053) 2024-11-30 07:19:02 +01:00
Ric
880a8e5725 Reformat Python code for 2023.03 release (#6294)
* run yapf

* run isort

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2023-04-28 06:53:56 +02:00
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
Axel Pahl
4c26511cb6 NP Likeness with confidence value (#1608)
* NP Likeness with confidence value
added a scoring variant with an additional confidence value between 0..1
that describes how many fragments of the tested compound were found in the model data set.

* fixed indentation

* added some documentation

* namedtuple, no rounding

* other changes to module as requested by reviewer
* replaced occurrences of sys.stderr.write by print
2017-11-15 06:43:41 +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
Axel Pahl
a9d3d9966c * removed op alias 2016-03-05 18:10:25 +01:00
Axel Pahl
14f4f165c6 * made Python3 compatible
* modified load path for the publicnp.model file to enable import of the module from other locations
2016-03-04 14:28:49 +01:00
Greg Landrum
465dc2c5c7 Python3 compatibility fix for NPScore 2015-11-27 15:36:35 +01:00
Greg Landrum
f074551d04 fix a bug that wouldn't allow nspcore to be used like a library 2015-09-03 07:23:32 +02:00
Greg Landrum
3a850616b5 Add first version of Peter Ertl's natural-produce likeness score 2015-08-26 15:00:41 +02:00