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chandkc / HTVS

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Molecular weight calculation #35

Closed chandkc closed 1 year ago

chandkc commented 1 year ago

MW > 600 reject; prompt ERROR

obprop l_HTVS_446.pdb obprop l_HTVS_446.smi

obprop t.smi | grep mol_weight| awk '{print $2}'

chandkc commented 1 year ago

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCc1ccc(c(c1)OC)O MW=841

chandkc commented 1 year ago 
Cc1nc(-c2ccc(OCC3OC(OCC(=O)NCC(=O)OCC(C)C)C(O)C(O)C3O)c(C#N)c2)sc1C(C)(O)C(=O)O

MW 637

[H]C([H])(SCC(=O)CO)[C@@]12OC(CCC)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](C#N)C[C@@]12C

MW 499

C=CCNc1nc(NCC=C)nc(N2CC#CCN(C(c3ccc(F)cc3)C34CCC(F)(CC3)CC4)CC#CC2)n1

MW 557