diff --git a/README.md b/README.md index f5beb34..18b90f0 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,14 @@ -# consent -chemoinformatics tool for ligand-based virtual screening +# Consent +Chemoinformatics software for Ligand-Based Virtual Screening (LBVS) +using consensus queries. + +# Usage + + ./consent -s {sing|oppo|opti|real|know} -q queries.{sdf|mol2|csv|ecfp4} -db candidates.{sdf|mol2|csv|ecfp4} + + -s consensus strategy {sing|oppo|opti|real|know} (mandatory) + -q queries file (known actives; mandatory) + -db database to rank order (mandatory) + -o where to write scores (can be combined with -top) + -n consensus size; #known actives used to create query (optional; default=all molecules in query file) + -top how many top scoring molecules to write out (optional; default=all; must be combined with -o)