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We're having some trouble building the `forcebalance` 1.5.5 package for Python 3.7.
Currently, the build [fails with this message](https://travis-ci.org/omnia-md/conda-recipes/jobs/465493830):
``…
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In some specific cases, RDKit is unable to read an rxn file written from RDKit. This seems to happen in particular when a heteroaromatic ring with 2 nitrogens (one being N-H) is in the product. The er…
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Hi everyone,
Now I'm searching a way to generate gromacs topology file with virtual_sitesn direction (extra point at center-of-mass of selected atoms).
I have written below code:
```py
impor…
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For high level design, see:
- https://github.com/m2ms/fragalysis-frontend/issues/793 and
- https://docs.google.com/document/d/1HCxJ2UwpAoZpGYpk8n6IgYaLubJk44hv7trkz3wqEUY/edit?usp=sharing.
2. Jo…
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Windows x64 doesn't depict Alias atoms when the atom is defined as C instead of A in the atom block. The depicting operation gives an exception 'invalid floating point operation' for all output format…
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**Steps to reproduce:**
Send POST request to https://lifescience.opensource.epam.com/v2/indigo/convert
with following payload
`{"struct":"\n\n \n \n \n \n \n \n \n \n \n \n \n \n\n","output_forma…
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In the source code, what methods can be used to obtain the data edited by users?
How to set initial value to generate chemical formula?
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When I try to compare the two "hydrogen-pruned" versions of favipiravir, the canonicalization mixes up the two ring nitrogen atoms, which also hampers with the new tautomer-detection routine I am now …
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When I run the following code runs, it produces this exception:
java.lang.IllegalArgumentException: graph was acyclic
It would be more useful if the method returned an empty ring set.
String …
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Any plans to add support for electron pushing/curved arrows as would be used in organic reaction mechanisms?