From 55f6fed10ddd1d1d5356ab975bd6753b9764488e Mon Sep 17 00:00:00 2001 From: Greg Landrum Date: Fri, 14 Aug 2015 07:19:52 +0200 Subject: [PATCH] progress on #563 --- Code/GraphMol/DistGeomHelpers/Embedder.cpp | 40 ++++++++------------- Regress/Data/chembl_20_chiral.smi.gz | Bin 0 -> 112320 bytes Regress/Scripts/chiral_embed.py | 15 ++++++++ 3 files changed, 30 insertions(+), 25 deletions(-) create mode 100644 Regress/Data/chembl_20_chiral.smi.gz create mode 100644 Regress/Scripts/chiral_embed.py diff --git a/Code/GraphMol/DistGeomHelpers/Embedder.cpp b/Code/GraphMol/DistGeomHelpers/Embedder.cpp index 255ca7026..3af6c2ab1 100644 --- a/Code/GraphMol/DistGeomHelpers/Embedder.cpp +++ b/Code/GraphMol/DistGeomHelpers/Embedder.cpp @@ -140,24 +140,21 @@ namespace RDKit { void _findChiralSets(const ROMol &mol, DistGeom::VECT_CHIRALSET &chiralCenters) { ROMol::ConstAtomIterator ati; - INT_PAIR_VECT nbrs; + INT_VECT nbrs; ROMol::OEDGE_ITER beg,end; Atom *oatom; for (ati = mol.beginAtoms(); ati != mol.endAtoms(); ati++) { if ((*ati)->getAtomicNum() != 1) { //skip hydrogens - if ((*ati)->hasProp(common_properties::_CIPCode)) { + Atom::ChiralType chiralType=(*ati)->getChiralType(); + if (chiralType==Atom::CHI_TETRAHEDRAL_CW || chiralType==Atom::CHI_TETRAHEDRAL_CCW) { // make a chiral set from the neighbors nbrs.clear(); nbrs.reserve(4); // find the neighbors of this atom and enter them into the - // nbr list along with their CIPRanks + // nbr list boost::tie(beg,end) = mol.getAtomBonds(*ati); while (beg != end) { - oatom = mol[*beg]->getOtherAtom(*ati); - unsigned int rank; - oatom->getProp(common_properties::_CIPRank, rank); - INT_PAIR rAid(rank, oatom->getIdx()); - nbrs.push_back(rAid); + nbrs.push_back(mol[*beg]->getOtherAtomIdx(*ati)); ++beg; } // if we have less than 4 heavy atoms as neighbors, @@ -166,33 +163,26 @@ namespace RDKit { bool includeSelf = false; CHECK_INVARIANT(nbrs.size() >= 3, "Cannot be a chiral center"); - std::sort(nbrs.begin(), nbrs.end()); if (nbrs.size() < 4) { - unsigned int rank; - (*ati)->getProp(common_properties::_CIPRank, rank); - INT_PAIR rAid(rank, (*ati)->getIdx()); - nbrs.insert(nbrs.begin(), rAid); + nbrs.insert(nbrs.begin(), (*ati)->getIdx()); includeSelf = true; } // now create a chiral set and set the upper and lower bound on the volume - std::string cipCode; - (*ati)->getProp(common_properties::_CIPCode, cipCode); - - if (cipCode == "S") { + if (chiralType == Atom::CHI_TETRAHEDRAL_CW) { // postive chiral volume - DistGeom::ChiralSet *cset = new DistGeom::ChiralSet(nbrs[0].second, - nbrs[1].second, - nbrs[2].second, - nbrs[3].second, + DistGeom::ChiralSet *cset = new DistGeom::ChiralSet(nbrs[0], + nbrs[1], + nbrs[2], + nbrs[3], 5.0, 100.0); DistGeom::ChiralSetPtr cptr(cset); chiralCenters.push_back(cptr); } else { - DistGeom::ChiralSet *cset = new DistGeom::ChiralSet(nbrs[0].second, - nbrs[1].second, - nbrs[2].second, - nbrs[3].second, + DistGeom::ChiralSet *cset = new DistGeom::ChiralSet(nbrs[0], + nbrs[1], + nbrs[2], + nbrs[3], -100.0, -5.0); DistGeom::ChiralSetPtr cptr(cset); chiralCenters.push_back(cptr); diff --git a/Regress/Data/chembl_20_chiral.smi.gz b/Regress/Data/chembl_20_chiral.smi.gz new file mode 100644 index 0000000000000000000000000000000000000000..05172c1105415a83bc20b751c210e1db64e19653 GIT binary patch literal 112320 zcmV(lK=i*KiwFo+Z_QN#17m1qZDMR+GB96bXlZg`Y%X(cX#l+aORwBGvMvnI^H&t$ zNhUUSTf9mdEa0FC7^m@mkT$S}HgRM{!6$?Iyc?jQ$3%r=TkkLlYfln<~G{+Mxl)@+B_xxO#UH+@9ewy zzxIEBcjCc*@)X zJM-}43O|>#v(DK+gzA<=?jQ5R>5uRm{Gsn$_BGBK-&ZXAw)NAxHt@T9`2VNj?^Ez= zjNkd`yZ&@e;AG`=kE;$p^E8O&r-VPksKm$ohcNOsf3)mFZ}%HMU$J4oyA!)p>Br4Q zY}>)1yCr6$e$!L+^>HmT2mXX z5jw5O?REY`j9s;tJLu*4ZT5@*SZ@8!-v9aeUw=s&F>e0o4~-L<(I%O?Iid)BBKZrE5ZnW3cNlpio9M`Pf%-gc-;?`d49#8b$y}ZPm!ATNSUUE0#4ym++H!b zRNBY3Juq3L!w<%{X{%>nVY+6XlS5$m8HAezd8r(73d%w_?(ktEckJhNlziWKhQSXyU}E{0KH(?uFJ5_p zg`Ub2@W(5x!qK4r&_aY6`r-RYd~fOE7xpP$cmO00$WQZ|qjB6(3&M|=JeHW;{~}-F z4=u;*WS~!`q{Z#e>Hqz&zy1+KWI7cs_W=rbZQ%-GM+|?IZh{|=FgDx*1)ulhcK#PX 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