Re: [Rdkit-discuss] Check If Atom Is in Two Small Rings
Awesome! Thank you all so much!!! Here is my implementation of the function for reference: def passed_NA2SR(mol): #no atom shared by two small rings rings = mol.GetRingInfo().AtomRings() small_rings = [] for ring in rings: if len(ring) < 5: small_rings.append(ring) small_ring_atoms = [] for small_ring in small_rings: for ring_atom in small_ring: if ring_atom in small_ring_atoms: return False else: small_ring_atoms.append(ring_atom) return True -- 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
[Rdkit-discuss] Check If Atom Is in Two Small Rings
Hello All, I'm trying to make a function to check if a mol has an atom that is part of two small rings (3 or 4 atoms). Using GetRingInfo()/NumAtomRings() I can find out how many ring systems each atom is in, but not the details of the rings. atom.IsInRingSize(size) returns a bool so I couldn't use that. I'm using the python api. Any suggestions? Thanks! - Jonathan -- 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
[Rdkit-discuss] Problems Installing RDKit for Python Under Ubuntu
Hello all, I've been having problems installing RDKit for python in Ubuntu. The installation guide simply states to run: "sudo apt-get install python-rdkit librdkit1 rdkit-data". I've done this but when I run a python with "from rdkit import Chem" it says that "ImportError: No module named rdkit". What else am I missing? Thank you! -- The Command Line: Reinvented for Modern Developers Did the resurgence of CLI tooling catch you by surprise? Reconnect with the command line and become more productive. Learn the new .NET and ASP.NET CLI. Get your free copy! http://sdm.link/telerik___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
