sphere exclusion

User 2e26a40295

23-04-2014 12:02:49

Dear,


I am toufik salah first year PhD student in molecular chemistry, I am looking how to performe a sphere exclusion via chemaxon product so please if you can just give me steps how to start this shpere exclusion algorithm!?


best regards,


Toufik SALAH


+213555321856


t.salah _at_ univ-biskra.dz

ChemAxon 9c0afc9aaf

24-04-2014 10:50:26

Hi,


Since you have posted in the Pipeline Pilot integration section fo the forum, I assume you would like this in Pipeline Pilot ?


Currently we only support MCS (maximum common substructure) clustering for Pipeline Pilot ("LibMCS Clustering (ChemAxon)" component), but we may may implement other methods, including sphere excision if there is sufficient interest.


More on the concept:


https://www.chemaxon.com/jchem/doc/user/LibMCS.html


Otherwise you may use the sphere exclusion algorithm from command line:


http://www.chemaxon.com/jchem/doc/user/SphereExclusion.html


Best regards,


SzilardÂ