Hi, You can read molecules from SMILES files using a SmilesMolSupplier: suppl = Chem.SmilesMolSupplier('benzodiazepine.smi',delimiter='\t',titleLine=False)
For more information: the SmilesMolSupplier behaves the same way as the SDMolSupplier that is described in the GettingStartedWithPython.pdf file distributed with the RDKit. Best Regards, -greg On Thu, Mar 25, 2010 at 4:09 AM, Cedric MORETTI <cedric.more...@firmenich.com> wrote: > Hello, > > I am writing because I am seeking your help. > I have a program that requires this input parameter > > > > “reader1 = Chem.SDMolSupplier("C:\Test/testsdf.sdf")” > > “writer = Chem.SDWriter("C:\Data\test_out.sdf")” > > > > I liked to read a file directly “*. smi " using this command > > > > “reader1 = Chem.MolFromSmiles(C:\Test/testsmi.smi")” > > “writer = Chem.SDWriter(“C:\Data\test_out.sdf”)” > > > > My smi file is this latter type > > > > cccc...@](C)(C(C)C)O ZINC02508045 > > C1C=CC[C@@h]...@h]1oc(=O)O2 ZINC17163557 > > C[C@@]12CCC3(C[C@@h]1cc...@]2(C#C)O)OCCO3 ZINC01616187 > > COc1ccc(cc1OCc2cccc3c2cccc3)C=O ZINC05294043 > > CC(=O)OC[C@@h]1c...@](O1)(C)Cc2ccccc2 ZINC01641674 > > CC(C)C(=C1C(=O)c2ccccc2C1=O)O ZINC01592093 > > c1ccc2c(c1)ccc3c2ccc4c3...@h](C4=O)O ZINC06118532 > > c1cc(ccc1C=O)OCC2CCCCC2 ZINC19806585 > > C1CCC(C1)[...@h]2ccc[c@H]2O ZINC02168867 > > COc1cccc(c1)C(=O)/C=C/c2ccc3c(c2)OCCO3 ZINC05128906 > > Cc1cc(c(o1)C)C(=O)OCC(=O)C23CC4CC(C2)CC(C4)C3 > ZINC04930263 > > c...@h]1ccc[c@]2(C1=CC(=O)CC2)C ZINC05081132 > > CC(=O)/C(=C/c1ccco1)/C(=O)OC(C)(C)C ZINC01673320 > > C[C@@H](CC[C@@H](C(=C)C)O)C=C ZINC06020645 > > CC[C@@]12c...@h]3c4ccc(cc4c...@h]3[c@@h]1...@h]([C@@H]2O)O)O > ZINC17424830 > > C[C@@]1(C[C@@H]2CCCC[C@@H]2C[C@@]1(C)O)COC ZINC05464622 > > CC(C)(C)C(=O)Oc1ccc2c(cc(=O)oc2c1)c3ccccc3 ZINC01940013 > > c1ccc(cc1)c2coc3ccccc3c2=O ZINC00895390 > > Cc1cccc2c1C3c4c(cccc4C(=O)CC3CC2=O)C ZINC01601995 > > CC(C)[C@@H]1C[C@@H]([C@@](C=C1)(C)O)O ZINC14588844 > > > > Do you know how I can do? > Thank you > Moretti Cédric > > > > ********************************************************************** > DISCLAIMER > This email and any files transmitted with it, including replies and > forwarded copies (which may contain alterations) subsequently > transmitted from Firmenich, are confidential and solely for the use > of the intended recipient. > The contents do not represent the opinion of Firmenich except > to the extent that it relates to their official business. > ********************************************************************** > > ------------------------------------------------------------------------------ > Download Intel® Parallel Studio Eval > Try the new software tools for yourself. Speed compiling, find bugs > proactively, and fine-tune applications for parallel performance. > See why Intel Parallel Studio got high marks during beta. > http://p.sf.net/sfu/intel-sw-dev > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss