thesketh pygen-structures issues - Githubissues

thesketh / pygen-structures

3D molecular structure generation for MD simulation

https://pygen-structures.readthedocs.io/en/latest/

BSD 3-Clause "New" or "Revised" License

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issues

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Update charmm_containers.py - file read in for windows

#11 avanteijlingen closed 4 years ago
1
Errors on Windows systems due to incorrect encoding

#10 thesketh closed 4 years ago
1
Minor formatting update

#9 arfon closed 4 years ago
1
Add the ability to un-patch molecules

#8 thesketh opened 4 years ago
0
Fail more gracefully with large structures

#7 thesketh opened 4 years ago
0
Description of Rdkit install without conda in README

#6 amandadumi closed 4 years ago
1
Update Sphinx config to use the normal ReadTheDocs theme

#5 thesketh closed 4 years ago
1
Change `typing` types to the more specific types from `pygen_structures._typing`

#4 thesketh opened 4 years ago
0
Unit and integration tests are lacking

#3 thesketh opened 4 years ago
3
Documentation needs more examples

#2 thesketh opened 4 years ago
1
Embedding molecules with fixed coords seems to be broken

#1 thesketh opened 4 years ago
0