ó a#nSc@sNdZddlZddlmZddlmZddlmZddlZiaga ej j ej dƒZ d„ZejZddddd „Zd „Zdddd d „Zd e_dddd d„Zd e_d„Zeje_de_d„Zeje_de_edkrJddlZeejƒrJgZdZdejkrud Zejj dƒnx1ejd D]"Z!ej"e!ej#e!ƒfƒqƒWx›eD]\Z!Z$de!GHee$deƒZ%dGHee$deƒZ&dGe%Ge&GHej'e$ƒZ(ee(ddƒZ%ee(ddƒZ&dGe%Ge&GHdGHq°WqJndS(s• Atom-based calculation of LogP and MR using Crippen's approach Reference: S. A. Wildman and G. M. Crippen *JCICS* _39_ 868-873 (1999) iÿÿÿÿN(tRDConfig(tChem(trdMolDescriptorss Crippen.txtc Cs¨i}g}xt|dƒjƒD]x}|ddkr"|jdƒ}t|ƒdkrš|ddkrš|d}|dkr—|jd dƒytj|ƒ}Wnq”X|rˆt|dƒdkrí|ddd krí|dd }n|dd}t|d ƒ}|d dkr.t|d ƒ} nd } ||krP|j|ƒn|j |gƒ} | j|||| fƒ| ||Ÿssj Wildman-Crippen LogP value Uses an atom-based scheme based on the values in the paper: S. A. Wildman and G. M. Crippen JCICS 39 868-873 (1999) **Arguments** - inMol: a molecule - addHs: (optional) toggles adding of Hs to the molecule for the calculation. If true, hydrogens will be added to the molecule and used in the calculation. cOstj||ŽdS(Ni(RR>(R?R@((sT/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/Chem/Crippen.pyRA¯ssh Wildman-Crippen MR value Uses an atom-based scheme based on the values in the paper: S. A. Wildman and G. M. Crippen JCICS 39 868-873 (1999) **Arguments** - inMol: a molecule - addHs: (optional) toggles adding of Hs to the molecule for the calculation. If true, hydrogens will be added to the molecule and used in the calculation. t__main__s-vsMol: %sR(s----sRes:R;s s-*-*-*-*-*-*-*-*()t__doc__tostrdkitRRt rdkit.ChemRR8R!R"tpathtjoint RDDataDirR5Rt_CalcCrippenContribst_GetAtomContribsR R4R6R<tversionR=tMolLogPt_CalcCrippenDescriptors_versiontMolMRt__name__tsysR targvtmsR(tremovetsmiRt MolFromSmilestmR1RR7tnewM(((sT/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/Chem/Crippen.pytsV   ' +