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Tool/efficient algorithm for close contact calculation?

Asked by , Edited by Egon Willighagen [ Admin ]

I am looking for an open source tool or an efficient algorithm for close contact calculation including ring spearing, catenation and so on. My question focusses on big molecules. For smaller ones I figured something out which turned out to be slow...

Any advice?

Thanks in advance.

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chupvl [ Editor ]

OEChem from OpenEye should fit your needs, it’s open source but have very specific license limitations

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chem-bla-ics
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Got a link for this? I missed when OpenEye started making open source… and what open source license are you taking about?

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