Re: [Rdkit-discuss] MolWt of substructure hit?

2016-09-07 Thread Stephen O'hagan
:10 To: Stephen O'hagan Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] MolWt of substructure hit? On Sep 7, 2016, at 11:53 AM, Stephen O'hagan wrote: > How would I find the molecular weight (fraction) of that substructure within > a compounds expressed as

Re: [Rdkit-discuss] MolWt of substructure hit?

2016-09-07 Thread Andrew Dalke
On Sep 7, 2016, at 11:53 AM, Stephen O'hagan wrote: > How would I find the molecular weight (fraction) of that substructure within > a compounds expressed as a SMILES string, e.g.: I don't know if a built-in function which does this. It's possible to write one. Here's a function which will compu

[Rdkit-discuss] MolWt of substructure hit?

2016-09-07 Thread Stephen O'hagan
Hi, Supposing I have identified a substructure as a SMARTS string, e.g. [#6](:,-[#6]:,-[#6](-[#6]):,-[#6]-[#6](:[#6]:[#7]):[#6]:[#6]):,-[#6]:,-[#6] - In general, this may have wild card atoms. How would I find the molecular weight (fraction) of that substructure within a compounds expressed as