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Iván Pulido (ijpulidos)

ijpulidos

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Company:Memorial Sloan Kettering Cancer Center

Home Page:ijpulidos.github.io

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Iván Pulido's repositories

mdcli

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

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fruitfly

Utilities and CLI for molbloom filters

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acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

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admin-requests

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amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format

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asapdiscovery-feedstock

A conda-smithy repository for asapdiscovery.

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covid19-backend

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docker-hugo

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

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ec2-github-runner

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

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experiments-binding-affinity

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gromacs-constantph-apptainer

Temporary space for hosting apptainer def files for gromacs constantph

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gufe

grand unified free energy by OpenFE

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kinodata

Collection of scripts / notebooks to reliably select datasets

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kinoml

Structure-informed machine learning for kinase modeling

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mol-substructure-sandbox

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

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mpiplus-feedstock

A conda-smithy repository for mpiplus.

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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

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openff-toolkit-feedstock

A conda-smithy repository for openff-toolkit.

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openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

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openmmtools-feedstock

A conda-smithy repository for openmmtools.

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perses-feedstock

A conda-smithy repository for perses.

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protein-ligand-benchmark

Protein-Ligand Benchmark Dataset for Free Energy Calculations

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scikit-learn

scikit-learn: machine learning in Python

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staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

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statlearn

Repository to host python implementations of simple and common methods on Statistical Learning.

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strawman

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timemachine

Differentiate all the things!

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tutorial

This is a tutorial we are using for Django Girls workshops

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yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

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