a#nSc@sdZddlmZddlZddlZddlZejs^ejjej dZ ndZ e dddd d d Z d Z d d d Z edkre dGHe dGHe dGHe dGHdddddgZdGHx-eD]%ZeGdGe eddddGHqWdGHx-eD]%ZeGdGe edddd GHq%WdGHx-eD]%ZeGdGe edd ddGHqZWdGHx0eD]%ZeGdGe edd dd GHqWndS( s- utility functions with "chemical know-how" i(tRDConfigNs atomdb.gdbs::RDDatat atomic_datattsysdbat masterkeyicCsddddg}ddlm} | j|||} | j} ttj|}d|krq|jdn|rd|kr|jdnx*|D]"} | |kr|j| qqWtj |d } d | |f}y| j |Wnd G|GHd SX| j }x|D]}i}x8t t |D]$}||}||}||| [('Fe',3),('Al',1)] **Arguments** - compStr: the composition string to be processed **Returns** - the *composVect* corresponding to _compStr_ **Note** -this isn't smart enough by half to deal with anything even remotely subtle, so be gentle. s([A-Z][a-z]?)([0-9\.]*)ii(tretcompiletfindallRRtfloat(tcompStrttargetttheExprtmatchesR+tmatch((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/utils/chemutils.pytSplitCompositionMs $cCstj|d}d}xtdt|D]}tj||d}t|d}|r|dkrtj|dddkrt|dkrd}n|r|d krtj|dd dkrt|dkrd}n||}q.W|S( sG counts the number of electrons appearing in a configuration string **Arguments** - config: the configuration string (e.g. '2s^2 2p^4') - ignoreFullD: toggles not counting full d shells - ignoreFullF: toggles not counting full f shells **Returns** the number of valence electrons t iit^itfiii td(RtsplittrangeRtinttfind(R2RR tarrtnElR.tltincr((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/utils/chemutils.pyRos@ @ t__main__tFetFe3AltFe99PdAlt TiNiSiSO12Ps[Xe] 4f^12 6s^2s[Xe] 4f^14 5d^6 6s^2s[Xe] 4f^14 5d^10 6s^2s[Xe] 4f^14 5d^10 6s^2 6p^1s [Xe] 5d^10s ignore alls RiR signore dsignore fs ignore None(t__doc__trdkitRRR4tostusePgSQLtpathRt RDDataDirt _atomDbNameR3R=Rt__name__ttemptentry(((sW/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/utils/chemutils.pyts<$  ; "        # # #