B ž3Rc÷ ã@sŠdZddlZddlmZe d¡Ze d¡Ze d¡Ze d¡Ze d¡Z e d ¡Z e d fed fe d fed fedfedffZ ddd„Z dS)z( Functionality for SATIS typing atoms éN)ÚChemz [CD2]=[OD1]z [CD3]=[OD1]z[CD3](=[OD1])-[#7]zC(=[OD1])-O-[#6]zC(=[OD1])-[OX1]zC(=[OD1])-[OX2]éaé`ébé_é^é]écs€| ¡}| ¡}dd„|Dƒ‰g}x:tD]2\}}| |¡}|r(ttj|Žƒ}| ||f¡q(Wdg|}xt|ƒD]\} } dg|d} t |   ¡dƒ| d<dd„|   ¡Dƒ} t ‡fdd„| Dƒdg|   ¡ƒ} t| ƒ|krî| | d…} x$t| dƒD]\}}t |dƒ| |<qúWt| ƒ|kr`| dd kr`|  ¡}x&|D]\}}||kr>|| d <Pq>Wd  d d „| Dƒ¡|| <qtW|S)a© returns SATIS codes for all atoms in a molecule The SATIS definition used is from: J. Chem. Inf. Comput. Sci. _39_ 751-757 (1999) each SATIS code is a string consisting of _neighborsToInclude_ + 1 2 digit numbers **Arguments** - mol: a molecule - neighborsToInclude (optional): the number of neighbors to include in the SATIS codes **Returns** a list of strings nAtoms long cSsg|] }| ¡‘qS©)Ú GetAtomicNum)Ú.0Úatomr r ú/lib/python3.7/site-packages/rdkit/Chem/SATIS.pyú 6szSATISTypes..NécércSsg|] }| ¡‘qSr )ÚGetIdx)r Úxr r rrHscsg|] }ˆ|‘qSr r )r r)Ú atomicNumsr rrIs)éééÿÿÿÿÚcss|]}d|VqdS)z%02dNr )r rr r rú XszSATISTypes..)Z GetNumAtomsZGetAtomsÚ specialCasesZGetSubstructMatchesÚsetÚ itertoolsÚchainÚappendÚ enumerateÚminr Z GetNeighborsÚsortedZ GetTotalNumHsÚlenrÚjoin)ZmolZneighborsToIncludeZnAtomsZatomsZspecialCaseMatchesZpattZspecialCaseIdxZmatchesZcodesÚir ÚcodeZ otherIndicesZ otherNumsÚjZotherNumZatomIdxr )rrÚ SATISTypess6  $  r')r ) Ú__doc__rZrdkitrZ MolFromSmartsZ aldehydePattZ ketonePattZ amidePattZ esterPattZcarboxylatePattZ carboxylPattrr'r r r rÚ s