Dear Community, I have SDF file with following block (pasting relevant fragment below):
0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB M V30 COUNTS 8 6 0 0 0 M V30 BEGIN ATOM M V30 1 Cl 0.0 0.0 0.0 0 M V30 2 Cl 0.0 1.5025 0.0 0 M V30 3 N -4.758 -0.5008 0.0 0 M V30 4 C -3.5998 0.1565 0.0 0 M V30 5 C -5.9162 0.1565 0.0 0 M V30 6 C -3.5998 1.5025 0.0 0 CFG=2 M V30 7 C -5.9162 1.5025 0.0 0 M V30 8 N -2.6607 2.4416 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 3 4 M V30 2 1 3 5 M V30 3 1 4 6 M V30 4 1 5 7 M V30 5 1 6 8 CFG=3 M V30 6 1 6 7 M V30 END BOND M V30 BEGIN COLLECTION M V30 MDLV30/STERAC1 ATOMS=(1 6) M V30 END COLLECTION M V30 END CTAB M END I can read this information with RDKit using Chem.SDMolSupplier. When I write the same information to new file with SDWriter I have following message: "skipping block at line 97: BEGIN COLLECTION" and the block "M V30 BEGIN COLLECTION … M V30 END COLLECTION" is missing in the new file. Why is that? Is COLLECTION block not recognised/implemented in RDKit? I am using RDKit Version: 2017.09.3 on MacOS Sierra Thanks, Kuba ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
