screening mode

[CLG68]

Hi,

The screening script uses a CSV file containing in each row the sequence of the protein. However, it is not very efficient when you want to screen let say one protein against 1 million smiles. Moreover, if you want to screen the same library against many different proteins, a huge file is going to be generated for each target as the protein sequence will be different. One target vs a library of compounds is probably the setup that people mostly uses for screening. Is there a way to separate the protein from the library, ex by adding the protein sequence in a fasta file or in an argument instead of merging the protein seq to the library?

Is there a way to preprocess the protein info instead of assuming the protein sequence is going to always be different at each matching smiles? I'm not sure if this is possible to preprocess the protein info however if it is, it would probably make your script much faster.

Best, Christian