o RÅ€g ã@s,dZddlmZdd„Zdd„Zdd„Zd S) aNOEtools: For predicting NOE coordinates from assignment data. The input and output are modelled on nmrview peaklists. This modules is suitable for directly generating an nmrview peaklist with predicted crosspeaks directly from the input assignment peaklist. é)ÚxpktoolscCsäd}t|jƒ}||dd}||dd}||dd} t|ƒ| |¡vrpt|ƒ| |¡vrp| |¡t|ƒ} | |¡t|ƒ} | d}| D]} t| | ƒ} t| |ƒ}| d ¡|}qIt ||d|¡}t ||d|¡}|S)aSPredict the i->j NOE position based on self peak (diagonal) assignments. Parameters ---------- peaklist : xprtools.Peaklist List of peaks from which to derive predictions originNuc : str Name of originating nucleus. originResNum : int Index of originating residue. detectedNuc : str Name of detected nucleus. toResNum : int Index of detected residue. Returns ------- returnLine : str The .xpk file entry for the predicted crosspeak. Examples -------- Using predictNOE(peaklist,"N15","H1",10,12) where peaklist is of the type xpktools.peaklist would generate a .xpk file entry for a crosspeak that originated on N15 of residue 10 and ended up as magnetization detected on the H1 nucleus of residue 12 Notes ===== The initial peaklist is assumed to be diagonal (self peaks only) and currently there is no checking done to insure that this assumption holds true. Check your peaklist for errors and off diagonal peaks before attempting to use predictNOE. Úz.Lrz.Pé)Ú _data_mapÚ datalabelsÚstrÚ residue_dictÚ_col_aveÚsplitrÚ replace_entry)ÚpeaklistÚ originNucÚ detectedNucÚ originResNumÚtoResNumÚ returnLineÚdatamapÚ originAssColÚ originPPMColÚdetectedPPMColÚ detectedListÚ originListÚlineÚaveDetectedPPMÚ aveOriginPPMÚ originAss©rúD/var/www/html/myenv/lib/python3.10/site-packages/Bio/NMR/NOEtools.pyÚ predictNOEs"(   rcCs| ¡}dd„t|ƒDƒ}|S)NcSsi|]\}}||“qSrr)Ú.0ÚiÚlabelrrrÚ Zsz_data_map..)r Ú enumerate)Ú labellineÚ labelListrrrrrTsrcCs.d}|D] }|t| ¡|ƒ7}q|t|ƒS)Ng)Úfloatr Úlen)ÚelementsÚcolÚtotalÚelementrrrr _s r N)Ú__doc__rrrrr rrrrÚs  D