extra changes

ale94mleon · Jul 17, 2022 · e41dbaa · e41dbaa
1 parent 1bcfd06
commit e41dbaa
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Showing 4 changed files with 7 additions and 37 deletions.
diff --git a/conda/moldrug/script.py b/conda/moldrug/script.py
diff --git a/moldrug/_version.py b/moldrug/_version.py
@@ -1,5 +1,5 @@
 # coding: utf-8
 # file generated by setuptools_scm
 # don't change, don't track in version control
-__version__ = version = '0.0.1b9.post1.dev0'
-__version_tuple__ = version_tuple = (0, 0, 1, 'dev0')
+__version__ = version = '0.0.1b9.post1.dev22'
+__version_tuple__ = version_tuple = (0, 0, 1, 'dev22')
diff --git a/moldrug/data/config_yaml.py b/moldrug/data/config_yaml.py
@@ -3,7 +3,7 @@
 r_x0161 = """
 main:
   type: GA
-  njobs: 3
+  njobs: 2
   seed_smiles: COC(=O)C=1C=CC(=CC1)S(=O)(=O)N
   costfunc: Cost
   costfunc_kwargs:
@@ -18,11 +18,11 @@
       - 22.5
       - 22.5
     exhaustiveness: 4
-    ncores: 4
+    ncores: 6
     num_modes: 1
   crem_db_path: /home/ale/GITLAB/bi_crem_database/replacements02_sc2.5.db
-  maxiter: 10
-  popsize: 10
+  maxiter: 2
+  popsize: 2
   beta: 0.001
   pc: 1
   get_similar: False

diff --git a/tests/test_moldrug.py b/tests/test_moldrug.py
@@ -2,7 +2,7 @@
 # -*- coding: utf-8 -*-
 from rdkit import Chem
 from moldrug import utils, fitness
-from moldrug.data import receptors, ligands, boxes
+from moldrug.data import receptors, ligands, boxes, config_yaml
 import tempfile, os, gzip, shutil, requests
 from multiprocessing import cpu_count