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.
------------------------------------------------------------------------------
This SF email is sponsosred by:
Try Windows Azure free for 90 days Click Here 
http://p.sf.net/sfu/sfd2d-msazure
_______________________________________________
Rdkit-devel mailing list
Rdkit-devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-devel

Reply via email to