MDSynthesis
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datreant
a logistics and persistence engine for the analysis of molecular dynamics trajectories
Hello, I am considering using MDSynthesis in my projects but I was wondering a couple of things: -Is it possible to store in simulations files (or maybe only their paths)...
Hello, I have been trying use MDSynthesis but I have found something weird. There are two documentations online: https://mdsynthesis.readthedocs.io/en/master/sims.html#defining-the-universe https://datreant.readthedocs.io/en/stable/Sim.html If you instal it using pip you get the first...
The docs still state that this is alpha software but I think in truth it has been in stable use for more than a year. Isn't it time to slap...
I already went through the existing docs and removed references to ``datreant.data``, and turned all references to ``datreant.core`` into just ``datreant``. We will need to graft in the docs from...
mdsynthesis is now so much faster! ``` import numpy as np import time import mdsynthesis as mds start = time.time() b = mds.discover('sims/') discovertime = time.time() ddiscover = discovertime -...
I have this sim. ``` 1LQK/ +-- nearest_neighbors/ | +-- K/ | +-- 2174.csv | +-- 2186.csv +-- Sim.4b99d4bc-543a-4df5-bd5b-acf227d1c123.json +-- ligands/ | +-- MN.mol2 | +-- PO4.mol2 | +-- all_ligands.mol2...