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chandkc / HTVS

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LE with smiles #45

Closed chandkc closed 2 years ago

chandkc commented 2 years ago

Download option pdb/smiles format for the compounds that have good binding energies/score/no. of hydrogen bond.

We now get an complex for download, but if I want to have these smiles and use as an input in SyMoG we would need to have a list of smiles

chandkc commented 2 years ago

After rsync ${comb_name}"_LE.pdb" ${WD_DOCKING}/Summary/Lowest_Energy_Conformation

echo ${Smiles} > ${WD_DOCKING}/Summary/l_${comb_name}"_LE.smi

sanvidat commented 2 years ago

Done

sanvidat commented 2 years ago

Implemented