dotsdl
/ smarts_torsions.py
Last active
October 21, 2020 00:04
Tools for SMARTS-based querying of TorsionDrives from QCArchive
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| #!/usr/bin/env python | |
| """ | |
| Utility functions for SMARTS-based querying of TorsionDrive datasets on QCArchive | |
| Created jointly by: | |
| - @trevorgokey | |
| - @pavankum | |
| - @dotsdl | |
| """ |
dotsdl
/ run_torsiondrive.py
Last active
July 29, 2022 09:20
A script for executing torsiondrives on a molecule given a chosen dihedral, compute spec
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| #!/usr/bin/env python | |
| """ | |
| Author : Josh Horton (@jthorton) | |
| Posted with permission | |
| Small additions by David Dotson (@dotsdl) | |
| """ | |
| from typing import Tuple, List, Optional |
dotsdl
/ Refactor_subsampling.ipynb
Created
January 29, 2020 06:06
Usage demo of refactored subsampling functions in alchemlyb
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dotsdl
/ pickling-anchors.ipynb
Created
January 11, 2017 20:25
A quick gist exploring pickling using anchors in MDAnalysis (and current limitations/problems)
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dotsdl
/ alchemlyb-prototype.ipynb
Created
January 6, 2017 23:28
Notebook showing core design ideas for alchemlyb: https://github.com/alchemistry/alchemlyb
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dotsdl
/ Updating atomgroups.ipynb
Created
December 9, 2016 22:41
Testing out proposed updating AtomGroups in MDAnalysis-0.16.0-dev0
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dotsdl
/ MDSynthesis+distributed+nglview.ipynb
Last active
April 9, 2016 01:01
MDSynthesis+distributed+nglview: a lab demo
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