From 5d552c42029655eb31fddbd12aa51609d8035099 Mon Sep 17 00:00:00 2001
From: Stefan Bienert <stefan.bienert@unibas.ch>
Date: Fri, 26 Feb 2016 09:17:57 +0100
Subject: [PATCH] Added column inchi_code to the compoundslib
---
modules/conop/src/compound_lib.cc | 7 ++++---
1 file changed, 4 insertions(+), 3 deletions(-)
diff --git a/modules/conop/src/compound_lib.cc b/modules/conop/src/compound_lib.cc
index 35c60e0c3..079c5e1a5 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, "
--
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