pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity

- speed up Dice similarity between SparseIntVects (a lot)

Browse Source 
- add bulk Dice similarity for SIVs to wrapper
- speed up bulk Dice similarity for bit vects
- test a bit more
This commit is contained in:
Greg Landrum
2008-04-15 05:19:48 +00:00
parent 9bb88cb2cf
commit 2fdfc3b9e4
4 changed files with 85 additions and 4 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
Code/DataStructs/Wrap/wrap_BitOps.cpp
View File

@@ -1,6 +1,6 @@
// $Id$
//
// Copyright (C) 2003-2006 greg Landrum and Rational Discovery LLC
// Copyright (C) 2003-2008 greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
//
@@ -45,7 +45,7 @@ python::list BulkWrapper(const T &bv1,python::list bvs,
unsigned int nbvs=python::extract<unsigned int>(bvs.attr("__len__")());
for(unsigned int i=0;i<nbvs;++i){
double simVal;
T bv2=python::extract<T>(bvs[i])();
const T &bv2=python::extract<T>(bvs[i])();
if(bv1.GetNumBits()>bv2.GetNumBits()){
T *bv1tmp = FoldFingerprint(bv1,bv1.GetNumBits()/bv2.GetNumBits());
simVal = metric(*bv1tmp,bv2);