Dear Greg, But does CombineMols create any new bonds? What is the simplest/fastest way of joining two molecules (fragments) together? (i.e. is there anything simpler than using ReplaceSubstructs) Best wishes, Michal
On 1 December 2013 04:40, Greg Landrum <[email protected]> wrote: > This is the approach I would use. It allows you to skip the SMILES > generation and parsing steps. > > > > On Fri, Nov 29, 2013 at 5:31 PM, Markus Hartenfeller > <[email protected]> wrote: >> >> Hi Nick, >> >> I'm not 100% sure, but this might do what you are looking for: >> >> Chem.CombineMols(molFrags[i], molFrags[i+1]) >> >> Best, >> Markus >> >> >> On 11/29/2013 05:03 PM, Nicholas Firth wrote: >> > Hi RDKitters, >> > >> > This may be a silly question, but I'm wondering if there's any >> > functionality in RDKit to add two molecules together? I've been writing to >> > SMILES and joining with a '.' and then reading back in. This feels very >> > cludgy. >> > >> > Basically I have two fragments of molecules and I want to add them into >> > one EditableMol and join these fragments to construct a single molecule. >> > >> > Thanks in advance. >> > >> > Best, >> > Nick >> > >> > Nicholas C. 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