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GetDrawingText () return pngĭisplacement of B-Alexa-Fluor647 from CDK2 (un.Ĭyclin-dependent kinase of B-Alexa-Fluor647 from CDK2 (un.Chemdraw full crack Đang rất được mọi người quan tâm và chú ý đến mongchienthan.vn Là kênh chuyên chia sẻ về bản tin của game, công nghệ, cũng như chia sẻ các thủ thuật tiện ích hữu ích cho người dùng. DrawMoleculeWithHighlights ( tmol, legend, dict ( highlightatoms ), dict ( highlightbonds ), atomrads, widthmults ) d2d. clearBackground = False #- # now draw the molecule, with highlights: d2d. GetConformer () for ( aring, color ) in rings : ps = for aidx in aring : pos = Geometry. useBWAtomPalette () #- # if we are filling rings, go ahead and do that first so that we draw # the molecule on top of the filled rings if fillRings and rings : # a hack to set the molecule scale d2d. MolDraw2DCairo ( width, height ) dos = d2d. append ( color ) widthmults = 2 d2d = rdMolDraw2D. GetBondBetweenAtoms ( oldNewAtomMap, oldNewAtomMap ) bndIdx = origBnd. HasProp ( sourceIdxProperty ): origBnd = tmol. append (( tring, color )) for qbnd in rquery. append ( oldNewAtomMap ) if allFound : rings. HasProp ( sourceIdxProperty ): allFound = False break tring. AtomRings (): tring = allFound = True for aid in aring : at = rquery. append ( color ) atomrads = 0.4 if fillRings : for aring in rinfo.
HasProp ( sourceIdxProperty ): origIdx = oldNewAtomMap highlightatoms. GenerateDepictionMatching2DStructure ( tmol, core ) oldNewAtomMap = rings = for i, lbl in enumerate ( lbls ): color = colors GetAtomMapNum ()) # remove unmapped hs so that they don't mess up the depiction rhps = Chem.
GetIntProp ( sourceIdxProperty )) if mAt. HasProp ( sourceIdxProperty ): mAt = mol. the atoms connected to this # should be from the molecule for nbr in at. GetProp ( 'dummyLabel' ) = lbl : # attachment point. GetAtomMapNum ())) for lbl in row : if lbl = 'Core' : continue rg = row for at in rg. Mol ( core ) # - # include the atom map numbers in the substructure search in order to # try to ensure a good alignment of the molecule to symmetric cores for at in core. Inhibitory activity against human CDK2 (Cyclin.īinding affinity for human cyclin-dependent ki.Ĭc1ccc2c(c3ccnc(Nc4cccc(c4)C(F)(F)F)n3)c(nn2n1.Ĭc1ccc2c(c3ccnc(Nc4ccc(F)c(F)c4)n3)c(nn2n1)c5c.Ĭc1ccc2c(c3ccnc(Nc4ccc5OCCOc5c4)n3)c(nn2n1)c6c.Ĭc1ccc2c(c3ccnc(Nc4ccc(Cl)c(c4)C(F)(F)F)n3)c(n.įrom collections import defaultdict def highlight_rgroups ( mol, row, core, width = 350, height = 200, fillRings = True, legend = "", sourceIdxProperty = "SourceAtomIdx", lbls = ( 'R1', 'R2', 'R3', 'R4' )): # copy the molecule and core mol = Chem.
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