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chandkc / HTVS

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smi format #11

Open chandkc opened 2 years ago

chandkc commented 2 years ago
  1. In general, 1st col. is smiles and 2nd col. is strings.

@sanvidat

chandkc commented 2 years ago

Read the first entry (1st col) from the uploaded smiles (database). Openbabel it to convert to pdb, if FALSE, prompt user.

chandkc commented 2 years ago

@LobeliaG Mention the smile format requirement in the HTVS section of the Manual .

LobeliaG commented 2 years ago

@LobeliaG Mention the smile format requirement in the HTVS section of the Manual .

HTVS hasn't been included in the manuals yet sir. We have just started working on a separate HTVS manual.