From 33bc45de847a9e10253eaadb439fd3d032a233c5 Mon Sep 17 00:00:00 2001
From: hasic-haris <haris.hasic@elix-inc.com>
Date: Fri, 26 Jul 2024 15:57:13 +0900
Subject: [PATCH] Final adjustments.

---
 data_source/reaction/rhea.py            |  2 +-
 references/20230215_tingle_b_i_et_al.md | 25 -------------------------
 setup.cfg                               | 10 ++++++++++
 3 files changed, 11 insertions(+), 26 deletions(-)
 delete mode 100644 references/20230215_tingle_b_i_et_al.md

diff --git a/data_source/reaction/rhea.py b/data_source/reaction/rhea.py
index bcb66be..61311ed 100644
--- a/data_source/reaction/rhea.py
+++ b/data_source/reaction/rhea.py
@@ -56,7 +56,7 @@ def available_versions(
         return {
             "v_release_{release_number:d}".format(
                 release_number=release_number
-            ): "https://doi.org/10.1021/acs.jcim.0c00675"
+            ): "https://doi.org/10.1093/nar/gkab1016"
             for release_number in range(126, latest_release_number + 1)
         }
 
diff --git a/references/20230215_tingle_b_i_et_al.md b/references/20230215_tingle_b_i_et_al.md
deleted file mode 100644
index b10748b..0000000
--- a/references/20230215_tingle_b_i_et_al.md
+++ /dev/null
@@ -1,25 +0,0 @@
-# Overview
-**Title:** ZINC-22 - A Free Multi-billion-scale Database of Tangible Compounds for Ligand Discovery<br>
-**Authors:** Benjamin I. Tingle, Khanh G. Tang, Mar Castanon, John J. Gutierrez, Munkhzul Khurelbaatar, Chinzorig
-Dandarchuluun, Yurii S. Moroz, John J. Irwin<br>
-**Publication Date:** 2023/02/15<br>
-**Publication Link:** [ACS JCIM](https://pubs.acs.org/doi/10.1021/acs.jcim.2c01253)<br>
-**Alternative Publication Links:** [PubMed Central](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9976280) |
-[ResearchGate](https://www.researchgate.net/publication/364600619_ZINC-22_-_A_Free_Multi-Billion-Scale_Database_of_Tangible_Compounds_for_Ligand_Discovery)
-
-
-# Abstract
-Purchasable chemical space has grown rapidly into the tens of billions of molecules, providing unprecedented
-opportunities for ligand discovery but straining the tools that might exploit these molecules at scale. We have
-therefore developed ZINC-22, a database of commercially accessible small molecules derived from multi-billion-scale
-make-on-demand libraries. The new database and tools enable analog searching in this vast new space via a facile GUI,
-CartBlanche, drawing on similarity methods that scale sublinearly in the number of molecules. The new library also uses
-data organization methods, enabling rapid lookup of molecules and their physical properties, including conformations,
-partial atomic charges, cLogP values, and solvation energies, all crucial for molecule docking, which had become slow
-with older database organizations in previous versions of ZINC. As the libraries have continued to grow, we have been
-interested in finding whether molecular diversity has suffered, for instance, because certain scaffolds have come to
-dominate via easy analoging. This has not occurred thus far, and chemical diversity continues to grow with database
-size, with a log increase in Bemis–Murcko scaffolds for every two-log unit increase in database size. Most new scaffolds
-come from compounds with the highest heavy atom count. Finally, we consider the implications for databases like ZINC as
-the libraries grow toward and beyond the trillion-molecule range. ZINC is freely available to everyone and may be
-accessed at https://cartblanche22.docking.org, via Globus, and in the Amazon AWS and Oracle OCI clouds.
diff --git a/setup.cfg b/setup.cfg
index 2e75763..866bea0 100644
--- a/setup.cfg
+++ b/setup.cfg
@@ -12,6 +12,14 @@ keywords =
     chemical-reaction-rules,
     chemical-reactions,
     chemoinformatics,
+    crd,
+    data,
+    database,
+    dataset,
+    ord,
+    retro-rules,
+    rhea,
+    uspto,
     zinc20
 
 [options]
@@ -21,5 +29,7 @@ packages = find:
 include =
     data_source
 exclude =
+    data,
+    figures,
     references,
     scripts