871d0037866b — Andrew Dalke 4 years ago 
added description of how the cli output SDF is generated
patch browse 
1 files changed, 3 insertions(+), 1 deletions(-)

M README.md

M README.md +3 -1
@@ 71,7 71,9 @@ mv chembl_28/chembl_28_sqlite/chembl_28.
 chembl\_search\_cli.py is a command-line utility which finds the
 nearest neighbors in ChEMBL for a given query and outputs the results
 in SDF format. The query can be a SMILES string, a ChEMBL id, or a
-ChEMBL compound name.
+ChEMBL compound name. The SDF output is made by combining the neighbor
+id and score with the molfile and canonical SMILES from the SQLite
+database.
 
 It also prints timing information to stderr. The default uses
 memory-mapping to read the FPB file, which means the search time