Hello, I hope this email finds you well. I'm writing to ask for some help regarding a file that is composed of >15,000 compounds that I would like to separate into 3000 compound groups/ lists. How would I go about doing this? Thank you in advance, Sonia Sonia Shinhmar (She/Her) PhD student Williams Lab Royal Holloway University London This email, its contents and any attachments are intended solely for the addressee and may contain confidential information. In certain circumstances, it may also be subject to legal privilege. Any unauthorised use, disclosure, or copying is not permitted. If you have received this email in error, please notify us and immediately and permanently delete it. Any views or opinions expressed in personal emails are solely those of the author and do not necessarily represent those of Royal Holloway, University of London. It is your responsibility to ensure that this email and any attachments are virus free.
Hello Sonia, I don't think Chimera will be of any use in this matter. You would probably need to write your own script or program to split the file, or find some other existing software that does it. A LONG time ago I wrote a fortran program to do this for mol2 files, but it's not available (even if I could find it, it was not meant for others to use). Best, Elaine ----- Elaine C. Meng, Ph.D. UCSF Chimera(X) team Department of Pharmaceutical Chemistry University of California, San Francisco
On Jan 12, 2023, at 8:03 AM, Shinhmar, Sonia (2020) via Chimera-users <chimera-users@cgl.ucsf.edu> wrote:
Hello, I hope this email finds you well. I'm writing to ask for some help regarding a file that is composed of >15,000 compounds that I would like to separate into 3000 compound groups/ lists. How would I go about doing this? Thank you in advance, Sonia
participants (2)
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Elaine Meng -
Shinhmar, Sonia (2020)