ijpulidos Goto Github PK

1stlbmunal

Repository of the first workshop on Lattice-Boltzmann methods at Universidad Nacional de Colombia - December 2017

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

admin-requests

amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format

archlinux-packages

Repository for packages I mantain for Archlinux in the AUR

asapdiscovery-feedstock

A conda-smithy repository for asapdiscovery.

biopython

Official git repository for Biopython (converted from CVS)

covid19-backend

covid19-support-backend

debian-packages

Debian packages I mantain or help with maintenance

docker-hugo

Docker image for hugo static page generator (https://gohugo.io)

ec2-github-runner

On-demand self-hosted AWS EC2 runner for GitHub Actions

experiments-binding-affinity

fcn

PyTorch Implementation of Fully Convolutional Networks, for VGG and ResNet backbones.

fruitfly

Utilities and CLI for molbloom filters

gufe

grand unified free energy by OpenFE

icts-presentation

Presentation on open science and free culture given in ICTS course at the National University of Colombia.

ijpulidos.github.io

ijpulidos.github.io-source

Source code for ijpulidos.github.io site/blog.

kinodata

Collection of scripts / notebooks to reliably select datasets

kinoml

Structure-informed machine learning for kinase modeling

lml2019

Materiales para Learning Machine Learning 2019

lml_challenge

martinize.py

Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.

mdcli

Some tools for the analysis and pre/post-processing of molecular dynamics data.

ml_course

Machine Learning Course, Bogotá, Colombia 2019

ml_relampago

mol-substructure-sandbox

Little personal corner to play with substructure perception and hierarchy in molecules

mpiplus-feedstock

A conda-smithy repository for mpiplus.

openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io