From 131d149ae69fca99ecf3c28d031dd24422e1fc62 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 26 Jul 2023 11:04:20 +0200
Subject: [PATCH] feat: report possible compatibiltiy issues
---
modules/conop/src/compound_lib.cc | 13 ++++++++++++-
1 file changed, 12 insertions(+), 1 deletion(-)
diff --git a/modules/conop/src/compound_lib.cc b/modules/conop/src/compound_lib.cc
index 094eb454a..691abadb8 100644
--- a/modules/conop/src/compound_lib.cc
+++ b/modules/conop/src/compound_lib.cc
@@ -397,7 +397,6 @@ CompoundLibPtr CompoundLib::Load(const String& database, bool readonly)
}
String aq;
sqlite3_stmt* stmt;
- std::stringstream ss;
// check if SMILES are available
aq="SELECT smiles FROM chem_compounds LIMIT 1";
retval=sqlite3_prepare_v2(lib->db_->ptr, aq.c_str(),
@@ -417,12 +416,24 @@ CompoundLibPtr CompoundLib::Load(const String& database, bool readonly)
lib->creation_date_ = lib->GetCreationDate();
lib->ost_version_used_ = lib->GetOSTVersionUsed();
+ // Report compatibility issues
if (lib->ost_version_used_.compare(COMPAT_VERSION) < 0) {
+ std::stringstream ss;
ss << "Compound lib was created with an unsupported version of OST: "
<< lib->ost_version_used_
<< ". Please update your compound library.";
throw ost::Error(ss.str());
}
+ if (!lib->smiles_available_) {
+ LOG_WARNING("SMILES not available in compound library v."
+ << lib->ost_version_used_
+ << ". Only empty strings will be returned.");
+ }
+ if (!lib->charges_available_) {
+ LOG_WARNING("Charges not available in compound library v."
+ << lib->ost_version_used_
+ << ". All charges will be 0.");
+ }
return lib;
}
--
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