jRicciL

css-text-portrait-builder

A popular pure CSS text portrait builder for your loved ones. 🥰

ML-ensemble-docking

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning

teachopencadd

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

biobb

Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over popular bioinformatics tools.

gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

gamd-openmm

Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/

my-obsidian-digital-garden

My digital garden 🌿. A personal Wiki to keep notes related to Machine Learning and Data Science.

openmm-plumed

OpenMM plugin to interface with PLUMED

molearn

protein conformational spaces meet machine learning

coding-interview-university

A complete computer science study plan to become a software engineer.

covid_mexico_tracker

A Shinny App for tracking COVID-19 cases in Mexico 🇲🇽 . Developed using R, Plotly, Leaflet, and Shinny.

notenote.link

A Jekyll digital garden template, optimized for integration with Obsidian. It aims to enhance discoverability and help you build a personal knowledge base that can scale with time.

GFPGAN

GFPGAN aims at developing Practical Algorithms for Real-world Face Restoration.

transport_tools

a library for massive analyses of internal voids in biomolecules and ligand transport through them

alphafold

Open source code for AlphaFold.

RippleNet

fpocket

fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).

Jupyter_Dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

portfolio

Portfolio made with reactJs for github pages. Supports light and dark theme.

portfolio

Create a beautiful Portfolio using GitHub pages

AWS-Machine-Learning-Foundations-Scholarship

Udacity AWS ML Foundations Scholarship Course Walkthrough

course-content-dl

NMA deep learning course

NMA-DL_proyect

LigTMap

LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.

DeepDrug3D

A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.

WorkshopPrace2021

Materials for the 2021 PRACE Workshop @ SurfSARA

Ensembler

Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of modeling methods, from basic sampling techniques to enhanced sampling and free energy calculations. It is easy to install, fast, increases shareability, comparability, and reproducibility of scientific code developments.

bokeh_data_visualization

X-Entropy

This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable data or simply the KDE of that data.

pdb-benchmarks

Benchmarking common tasks on proteins in various languages and packages