diff --git a/modules/conop/src/compound_lib.cc b/modules/conop/src/compound_lib.cc index 35c60e0c3fa133d9cc11165273d30e760dd77790..079c5e1a5ea60bd4507666a07f85f7e6c2dd557c 100644 --- a/modules/conop/src/compound_lib.cc +++ b/modules/conop/src/compound_lib.cc @@ -49,7 +49,8 @@ const char* CREATE_CMD[]={ " formula VARCHAR(64) NOT NULL, " " pdb_initial TIMESTAMP, " " pdb_modified TIMESTAMP, " -" name VARCHAR(256) " +" name VARCHAR(256), " +" inchi_code TEXT " ");", " CREATE UNIQUE INDEX IF NOT EXISTS commpound_tlc_index ON chem_compounds " " (tlc, dialect)", @@ -85,8 +86,8 @@ const char* CREATE_CMD[]={ const char* INSERT_COMPOUND_STATEMENT="INSERT INTO chem_compounds " -" (tlc, olc, dialect, chem_class, chem_type, formula, pdb_initial, pdb_modified, name) " -" VALUES (?, ?, ?, ?, ?, ?, DATE(?), DATE(?), ?)"; +" (tlc, olc, dialect, chem_class, chem_type, formula, pdb_initial, pdb_modified, name, inchi_code) " +" VALUES (?, ?, ?, ?, ?, ?, DATE(?), DATE(?), ?, ?)"; const char* INSERT_ATOM_STATEMENT="INSERT INTO atoms " " (compound_id, name, alt_name, element, is_aromatic, stereo_conf, "