Add support for AmberTools sqm/out and BondOrderSystem#157
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Ericwang6
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May 18, 2021
Ericwang6
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- Add support for AmberTools sqm output file (a quantum-chemistry software in AmberTools, mainly for AM1-BCC charge calculation)
- Add BondOrderSystem class, support to read from .mol/.sdf file or rdkit.Chem.Mol object.
njzjz
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May 19, 2021
| activate-environment: "" | ||
| # install rdkit and openbabel | ||
| - name: Install rdkit | ||
| run: conda create -c conda-forge -n my-rdkit-env python=${{ matrix.python-version }} rdkit openbabel; |
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You may consider to install https://pypi.org/project/rdkit-pypi/, it should be faster than conda install. Although it is not an official package, we just use it to test the package.
See rdkit/rdkit#1812.
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I'll see this. But we still have dependency on obabel, which needs conda to install.
Codecov Report
@@ Coverage Diff @@
## devel #157 +/- ##
==========================================
- Coverage 84.56% 79.30% -5.27%
==========================================
Files 29 33 +4
Lines 3485 4184 +699
==========================================
+ Hits 2947 3318 +371
- Misses 538 866 +328
Continue to review full report at Codecov.
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njzjz
reviewed
May 19, 2021
Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
amcadmus
approved these changes
May 19, 2021
njzjz
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May 20, 2021
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