Compatible conda modules missing form install.

[diegoenry]

Summary

It's really easy to install with conda 👍 but there are missing instructions about compatible module versions.

Here is what I needed to complete "python -m mordred.tests" without errors.
conda install networkx=2.3
conda install pandas=0.25-3
conda install pyyaml

Now it's all fine, thanks for a great software !

Below is a sample of errors I had while running: python -m mordred.tests

Yaml (not installed or "conda install yaml")

======================================================================
ERROR: Failure: ModuleNotFoundError (No module named 'yaml')

Traceback (most recent call last):
File "/home/dgomes/miniconda3/envs/mordred/lib/python3.7/site-packages/nose/failure.py", line 39, in runTest
raise self.exc_val.with_traceback(self.tb)
File "/home/dgomes/miniconda3/envs/mordred/lib/python3.7/site-packages/nose/loader.py", line 417, in loadTestsFromName
addr.filename, addr.module)
File "/home/dgomes/miniconda3/envs/mordred/lib/python3.7/site-packages/nose/importer.py", line 47, in importFromPath
return self.importFromDir(dir_path, fqname)
File "/home/dgomes/miniconda3/envs/mordred/lib/python3.7/site-packages/nose/importer.py", line 94, in importFromDir
mod = load_module(part_fqname, fh, filename, desc)
File "/home/dgomes/miniconda3/envs/mordred/lib/python3.7/imp.py", line 234, in load_module
return load_source(name, filename, file)
File "/home/dgomes/miniconda3/envs/mordred/lib/python3.7/imp.py", line 171, in load_source
module = _load(spec)
File "", line 696, in _load
File "", line 677, in _load_unlocked
File "", line 728, in exec_module
File "", line 219, in _call_with_frames_removed
File "/home/dgomes/miniconda3/envs/mordred/lib/python3.7/site-packages/mordred/tests/test_by_references.py", line 4, in
import yaml
ModuleNotFoundError: No module named 'yaml'

Networkx 2.5

======================================================================
FAIL: mordred.tests.test_mordred_main.test_sdf_3D

Traceback (most recent call last):
File "/home/dgomes/miniconda3/envs/mordred/lib/python3.7/site-packages/nose/case.py", line 197, in runTest
self.test(*self.arg)
File "/home/dgomes/miniconda3/envs/mordred/lib/python3.7/site-packages/mordred/tests/test_mordred_main.py", line 176, in test_sdf_3D
eq_(stderr, "")
AssertionError: "[ERROR] Benzene: module 'networkx' has no attribute 'biconnected_component_subgraphs' (SpAbs_Dt/SpAbs/mordred._matrix_attributes.Eigen(mordred.DetourMatrix.DetourMatrixCache())/mordred.DetourMatrix.DetourMatrixCache())\n" != ''

PANDAS 1.0.1

http://pandas.pydata.org/pandas-docs/stable/user_guide/indexing.html#ix-indexer-is-deprecated
yield ok_, np.isnan(f.ix[1, 1])
./home/dgomes/miniconda3/envs/mordred/lib/python3.7/site-packages/mordred/tests/test_pandas.py:26: FutureWarning:
.ix is deprecated. Please use
.loc for label based indexing or
.iloc for positional indexing

[plkx]

Fixes for all of these can be found in other Issues/threads.

The pandas issue is easily resolved as described in #80 (comment)

PANDAS through version 1.1.3 can then be used.

The NETWORKX issue is resolved as described here: #80 (comment)

NETWORKX through version 2.5 can then be used.

You must install YAML.

Best Regards,

plkx