ó a#nSc@sªdZdeZddlmZddlmZddlmZejƒZddlZddl Z ddl Z e j dƒZ d„Z ed kr¦d „ZddlZejejd d ƒ\ZZeZx)eD]!\ZZed krÕeZqÕqÕWeeƒdkr#eƒejdƒnejeIJedZe jjeƒsmejdeƒejdƒnyej eƒZ!Wn+ejdedeƒejdƒnXed Z"e jje"ƒsëejde"ƒejdƒnye#e"d ƒZ$Wn+ejde"deƒejdƒnXdZ%xqe$j&ƒD]`Z'e%d 7Z%e'j(ƒZ'e j)e'ƒdj(ƒZ*yej+e*ƒZ,Wn dZ,nXe,rˆde%e*fGHese e!e,ƒZ.xÁe/e.ƒD]I\Z0Z1de,j2e0ƒj3ƒe0d fGe1rdGdj4e1ƒGHqÎHqÎWqŸe!j5e,ƒZ6xoe6D]MZ7de7j8ƒe7j9ƒfGdj4ge7j:ƒD]Z;e<e;ƒ^qgƒGHq4Wq?ej=de*e%fƒq?WndS(s$Rev$s¤ -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* FeatFinderCLI version %s Copyright (C) 2005 Rational Discovery LLC This software is copyrighted. The software may not be copied, reproduced, translated or reduced to any electronic medium or machine-readable form without the prior written consent of Rational Discovery LLC. -*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* iÿÿÿÿ(tChem(tChemicalFeatures(tRDLoggerNs[ \t,]cCs˜dg|jƒ}|j|ƒ}xo|D]g}|jƒ}xR|D]J}||dkreg|| NOTE: - the smiles file should have SMILES in the first column (tsyststderr(tmessage((sZ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/Chem/FeatFinderCLI.pytUsage,sitrs-riisFdef file %s does not exist.sCould not parse Fdef file %s.texc_infosSmiles file %s does not exist.sCould not open smiles file %s.s Mol-%d %ss % 2s(%d)s s, s %s-%s: s)Could not process smiles '%s' on line %d.(>t_versiont_splashMessagetrdkitRt rdkit.ChemRRtloggerRtostretcompilet splitExprRt__name__RtgetopttargvtargstextrastFalset reverseIttargtvaltTruetlentexitRt fdefFilenametpathtexiststerrortBuildFeatureFactoryR tsmilesFilenametfiletinFtlineNot readlinestlinetstriptsplittsmit MolFromSmilesR RtfeatInfot enumeratetitvtGetAtomWithIdxt GetSymboltjoinRR RRR Rtxtstrtwarning(((sZ/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/Chem/FeatFinderCLI.pyt s|             ! 4