update to latest numpy version (1.26.2)

Closes #37
Fix bug with numpy > 1.21.6

Author: valiaafo

CIMtools/datasets/reactions.py

@@ -30,7 +30,7 @@ def _load(file_name, caller_name, return_X_y=False, as_frame=False):
         for r in f:
             r.thiele()  # aromatizes benzene rings
             data.append(r)
-    data = array(data)
+    data = array(data, dtype=object)
     target = array([float(x.meta['logK']) for x in data])
     feature_names = [file_name + ' reactions', ]
     target_names = ['logK', ]

environment.yml

@@ -14,4 +14,5 @@ dependencies:
   - nbsphinx
   - pip:
     - CGRtools
+    - StructureFingerprint
     - .

setup.py

@@ -54,7 +54,7 @@ def finalize_options(self):
 
 setup(
     name='CIMtools',
-    version='4.0.13',
+    version='4.0.14',
     packages=find_packages(),
     url='https://github.com/cimm-kzn/CIMtools',
     license='GPLv3',
@@ -63,7 +63,7 @@ def finalize_options(self):
     python_requires='>=3.6.1',
     cmdclass=cmd_class,
     install_requires=['CGRtools>=4.0,<4.2', 'pandas>=0.22', 'scikit-learn>=0.24',
-                      'pyparsing>=2.2', 'pyjnius>=1.3.0'],
+                      'pyparsing>=2.2', 'pyjnius>=1.3.0', 'StructureFingerprint'],
     extras_require={'gnnfp': ['tensorflow>=2.2.0']},
     package_data={'CIMtools.preprocessing.graph_encoder': ['weights.h5'],
                   'CIMtools.datasets': ['data/*.rdf', 'data/tautomer_database_release_3a.xlsx']},
@@ -79,13 +79,17 @@ def finalize_options(self):
                  'Programming Language :: Python :: 3.6',
                  'Programming Language :: Python :: 3.7',
                  'Programming Language :: Python :: 3.8',
+                 'Programming Language :: Python :: 3.9',
+                 'Programming Language :: Python :: 3.10',
+                 'Programming Language :: Python :: 3.11',
+                 'Programming Language :: Python :: 3.12',
                  'Topic :: Scientific/Engineering',
                  'Topic :: Scientific/Engineering :: Chemistry',
                  'Topic :: Scientific/Engineering :: Information Analysis',
                  'Topic :: Software Development',
                  'Topic :: Software Development :: Libraries',
                  'Topic :: Software Development :: Libraries :: Python Modules'],
     command_options={'build_sphinx': {'source_dir': ('setup.py', 'doc'),
-                                      'build_dir':  ('setup.py', 'build/doc'),
+                                      'build_dir': ('setup.py', 'build/doc'),
                                       'all_files': ('setup.py', True)}}
 )