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bme

Integrating Molecular Simulation and Experimental Data

bme2

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cclib

Parsers and algorithms for computational chemistry logfiles

cclib-data

Computational chemistry logfiles used as regression tests by cclib

colabfold

Making Protein folding accessible to all via Google Colab!

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

dmol-book

Deep learning for molecules and materials book

eines_informatiques_2020

Material pel l'assignatura d'Eines Informàtiques (part de Python) del Master Modelització Multiescala

fitensemble

folding_tools

A collection of *fold* tools

force-fields

Force Fields

getcontacts

Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation

ipython-notebooks

Several notebooks dealing with aspects of science, numerical computations, julia, numpy and scipy.

machine-learning-for-proteins

Listing of papers about machine learning for proteins.

maxent

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

methods-for-enhanced-sampling-and-free-energy-calculations

Enhanced sampling methods for molecular dynamics simulations

pcna_htmd

HTMD files for the PCNA simulation

probabilistic-programming-and-bayesian-methods-for-hackers

aka "Bayesian Methods for Hackers": An introduction to Bayesian methods + probabilistic programming with a computation/understanding-first, mathematics-second point of view. All in pure Python ;)

protein_rpa

python_for_scientists

Material for the Python for Scientists course

python_for_scientists_2017

Course material for the UB postgraduate course

python_for_scientists_2018

python_for_scientists_2019

Material for the Python for scientists 2019 taught at the Facultat de Química (UB)

python_for_scientists_2023

Material with the Python for Scientists course taught at the IQAC (CSIC)

python_for_scientists_iciq_2018

Material with the Python for Scientists course taught at the ICIQ.

reprosw

Lecture notes (in IPython Notebook format) on Reproducible Science And Modern Scientific Software

saxs

Data and ipython notebooks on SAXS fitting

spd1_pcna

Files for the CAMPARI simulation of the spd1 PCNA complexes

ss-map

Automatically exported from code.google.com/p/ss-map