[Rdkit-devel] Graph->Mol
Open-Source Cheminformatics and Machine Learning
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From: Nicholas F. <Nic...@ic...> - 2012-03-21 16:58:21
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Hi All, I am hoping for a piece of advice, I have a graph (connectivity matrix with atom indexes) and I want to make a molecule from that graph. I was planning on creating an sdf and then reading in this way, however I've seen that rdkit reading in sdf's is quite slow. So the question is, which way to people think is the quickest to generate an rdkit mol from a graph? Best, Nick The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network. |