Re: [Rdkit-discuss] How to create a list of molecules and iterate

Dear Maciek, Thanks for the help. This has solved my problem. Regards, Abhik On 2017-11-21 14:49, Maciek Wójcikowski wrote: Hi, Wrap the reader into a list() function: mols = list(SDMolSupplier('in.sdf')) Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2017-11

Re: [Rdkit-discuss] How to create a list of molecules and iterate

Hi, Wrap the reader into a list() function: > mols = list(SDMolSupplier('in.sdf')) Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2017-11-21 15:39 GMT+01:00 abhik : > Hi, > > I am running a similarity search process using rdkit where my query > consists of ~20 te

[Rdkit-discuss] How to create a list of molecules and iterate

Hi, I am running a similarity search process using rdkit where my query consists of ~20 templates and my target consists of ~1000 molecules. How can I create a list (or any container) of molecules that I can iterate later. My present algorithm is read template create molecule > read target