Hello, first of all, many thanks for this awesome library. I have little to none knowledge of chemistry, so I hope you'll excuse me if I say some chemical nonsense below.
I have a fragmented molecule (fragmentation being done with the BRICS implementation in rdkit) which (for example) looks like this: frags = ['[8*]C(C)(C)C', '[16*]c1ccc2occ([16*])c2c1'] Say I want to join the two fragments in the list. Then, I would write: from rdkit import Chem from rdkit.Chem import BRICS frags = ['[8*]C(C)(C)C', '[16*]c1ccc2occ([16*])c2c1'] molfrags = [Chem.MolFromSmiles(f) for f in frags] combined = list(BRICS.BRICSBuild(molfrags, maxDepth=1))[0] # maxDepth=1 gives me 1 result in this case print(Chem.MolToSmiles(combined, True)) # 'CC(C)(C)c1ccc2occ(C(C)(C)C)c2c1' If I understood this code correctly, BRICSBuild has reacted both dummy spots in the second fragment with the dummy spot in the first fragment. However, I would like to perform a partial join, meaning joining the first fragment only with one of the two dummy spots in the second fragment. In practice, I'm looking for a result like this: 'CC(C)(C)c1ccc2occ([16*])c2c1' or [16*]c1ccc2occ(C(C)(C)C)c2c1' Is there a way in rdkit to achieve this? Again, sorry for the poor chemical jargon and if I make not much sense from a chemical point of view. Thank you.
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