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22 Commits

Author SHA1 Message Date
Greg Landrum
6e331accc0 some optimizations of AlignPoints() (#8987) 
* some optimizations of AlignPoints()
still should do some benchmarking to see how much of a difference the changes make

* remove unused variable

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Co-authored-by: = <=>
 2025-12-03 16:59:11 +01:00
Ricardo Rodriguez
0164ac7fae Fix some more mem errors in 2024.09.1 (#7899) 
* fixes

* do not leak MolCatalogParams

* do not leak points on align failures

* give python ownership of pointers returned in getFingerprintsHelper

* clean up ScaffoldNetwork ptr if createNetworkHelper fails

* manage FF ptrs during construction

* wire in ownsBondInvGenerator in getMorganGenerator

* manage weights in rdMolAlign CalcRMS

* fix ownership of matches list/tuple in generateRmsdTransMatchPyTuple

* manage stream in createForwardSupplier during construction

* drop redundant Point3D allocations in GetUSRDistributionsFromPoints

* fix signed comparison mismatch
 2024-10-10 16:08:50 +02:00
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
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
Eisuke Kawashima
5cd27a242f Fix typo (#2862) 
* Fix typo

* Reflect the comments

* Fix more typos
 2019-12-31 06:43:27 +01:00
Matt Swain
e57b7a9bc8 Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664) 
boost python numeric no longer exists in boost 1.65, so check boost version and conditionally use boost python numpy.
 2017-11-20 05:44:19 +01:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
Greg Landrum
79e1f8b1fa compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10 2015-11-28 06:49:34 +01:00
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
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +02:00
Greg Landrum
9f4471f872 more on #204 
A few other cleanups
 2014-02-06 06:43:28 +01:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
8b321cc5b4 fix 2318431: deprecation warnings from numpy 2008-11-21 05:55:08 +00:00
Greg Landrum
c9eb4e91e1 merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008 
This removes the numeric python dependency and switches to relying on numpy.
current status of tests from branch: pass on lin32 and 64 and win32.
 2008-07-05 07:42:38 +00:00
Greg Landrum
5bb77b1b45 dos2unix 2008-02-22 17:56:40 +00:00
Greg Landrum
430a83bd96 merge in the jamfiles from the bjam branch; 
various and sundry minor code cleanups;
this probably does not yet build on windows... that is next
 2007-11-23 15:55:30 +00:00
Greg Landrum
642b03f7fb this could be a new record for convincing myself that I'm wrong... 2007-07-14 05:25:35 +00:00
Greg Landrum
8aef018f92 I'm pretty sure we need to incref the tuple we return. 2007-07-14 05:22:05 +00:00
Santosh Putta
b9f0a78e05 All typedefs based on points move to point.h - depencies updated here 2006-10-19 23:28:39 +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