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Francois BERENGER
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# consent | ||
chemoinformatics tool for ligand-based virtual screening | ||
# Consent | ||
Chemoinformatics software for Ligand-Based Virtual Screening (LBVS) | ||
using consensus queries. | ||
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# Usage | ||
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./consent -s {sing|oppo|opti|real|know} -q queries.{sdf|mol2|csv|ecfp4} -db candidates.{sdf|mol2|csv|ecfp4} | ||
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-s <strat> consensus strategy {sing|oppo|opti|real|know} (mandatory) | ||
-q <filename> queries file (known actives; mandatory) | ||
-db <filename> database to rank order (mandatory) | ||
-o <filename> where to write scores (can be combined with -top) | ||
-n <int> consensus size; #known actives used to create query (optional; default=all molecules in query file) | ||
-top <int> how many top scoring molecules to write out (optional; default=all; must be combined with -o) |