Projects in Awesome Lists by uibcdf
A curated list of projects in awesome lists by uibcdf .
https://github.com/uibcdf/openpharmacophore
An open library to work with pharmacophores.
Last synced: 22 Nov 2024
https://github.com/uibcdf/action-sphinx-docs-to-gh-pages
GitHub Action: The sphinx documentation in a repository is compiled and deployed to GitHub Pages through the gh-pages branch.
Last synced: 22 Nov 2024
https://github.com/uibcdf/action-build-and-upload-conda-packages
GitHub Action: new conda packages are built and uploaded to Anaconda when a new released or pre-released version is declared.
Last synced: 11 Apr 2025
https://github.com/uibcdf/molsysmt
Open source library to work with molecular systems
molecular-dynamics molecular-dynamics-simulation molecular-dynamics-trajectories molecular-modeling molecular-simulation molsysmt python
Last synced: 22 Nov 2024
https://github.com/uibcdf/pypharmer
Python API for Pharmer
drug-design pharmacophore pharmacophore-modelling pharmer
Last synced: 16 Mar 2025
https://github.com/uibcdf/academia
Este repositorio debe ser el punto de partida y encuentro para cualquier investigador o estudiante que quiera comenzar a trabajar con/en la UIBCDF. Si has caído aquí por otro motivo y este material te es útil, eres más que bienvenido a usarlo e interaccionar con nosotros.
academic-project cc-by-sa conda drug-design drug-discovery git github jupyter molecular-dynamics molecular-dynamics-simulation python spanish-language tutorials
Last synced: 22 Nov 2024
https://github.com/uibcdf/openenm
Open source library to work with elastic network models
elastic-network-models molecular-modeling molsysmt python
Last synced: 22 Nov 2024
https://github.com/uibcdf/enmt
Open source library to work with elastic network models
elastic-network-models molecular-modeling molsysmt python
Last synced: 26 Feb 2025
https://github.com/uibcdf/action-html-dir-to-gh-pages
GitHub Action: The gh-pages branch is updated with the content of an html directory to be deployed to GitHub Pages.
Last synced: 16 Mar 2025
https://github.com/uibcdf/bifree
First steps of an open library to estimate binding free energies with the MM/GBSA approach and OpenMM.
Last synced: 22 Nov 2024
https://github.com/uibcdf/study_group_pharmacophores
Pharmacophores Study Group
pharmacophore pharmacophore-modelling pharmacophore-models study-group
Last synced: 16 Mar 2025
https://github.com/uibcdf/pyunitwizard
Assistant to work with physical quantities, units, and python libraries such as Pint, openmm.unit or unyt.
Last synced: 22 Nov 2024
https://github.com/uibcdf/accpps
Librería para el Tanque de Datos 2025 IIMAS: "Predicción de péptidos anticancerígenos penetradores de membrana"
Last synced: 13 Apr 2025
https://github.com/uibcdf/taller-python
Taller de introducción a la programación en Python
Last synced: 22 Nov 2024
https://github.com/uibcdf/openpocket_old
Open Source Library to detect pockets and cavities of proteins
Last synced: 16 Mar 2025
https://github.com/uibcdf/gpcraptor
Tentative seed of an open library to centralize the analysis observables and tools to characterize the structure and dynamics of GPCR proteins. Valid for all-atom and coarse-grained molecular models.
Last synced: 16 Mar 2025
https://github.com/uibcdf/openmm-reporters
OpenMM reporters implemented by the UIBCDF
Last synced: 16 Mar 2025
https://github.com/uibcdf/uibcdf-standard-library
Methods with algorithms, tools and shortcuts usually used in the UIBCDF libraries
Last synced: 16 Mar 2025
https://github.com/uibcdf/decaf
Fork from DeCAF by Marta Stepniewska-Dziubinska. https://bitbucket.org/marta-sd/decaf
Last synced: 16 Mar 2025
https://github.com/uibcdf/evidence
Scientific Python libraries or scripts often work with data coming from a database, a scientific communication, or any other external source. These data, or "evidences", are then supported by external references. Wouldn't be useful to work with "evidences" in your code?
Last synced: 16 Mar 2025
https://github.com/uibcdf/kinnetmt
Kinetic transitions networks or Conformational Markov Networks.
Last synced: 16 Mar 2025
https://github.com/uibcdf/omembrane
Open source library to work with membranes
molecular-dynamics molecular-dynamics-simulation molecular-modeling molecular-simulation molsysmt python
Last synced: 16 Apr 2025
https://github.com/uibcdf/developer-guidelines
Guidelines for developers of Python scientific libraries, GitHub Actions, and other open-source software at the UIBCDF.
guidelines template-project template-repository
Last synced: 16 Mar 2025
https://github.com/uibcdf/study_group_enm
Elastic Network Models Study Group
Last synced: 16 Mar 2025
https://github.com/uibcdf/openpharmacophore-tools
OpenPharmacophore Benchmarks
Last synced: 16 Mar 2025
https://github.com/uibcdf/taller-linux
Introducción al uso y administración del sistemas operativos tipo Linux para el laboratorio de investigación científica.
Last synced: 22 Nov 2024
https://github.com/uibcdf/ebna1
First attempt Protein Protein binding energye
Last synced: 16 Mar 2025
https://github.com/uibcdf/testconda_withf90libs
Sample case showing how to distribute a python package with fortran f90 libraries in conda.
conda conda-recipe example-project f2py
Last synced: 16 Mar 2025
https://github.com/uibcdf/clustering
Clustering methods introduction and comparison
Last synced: 16 Mar 2025
https://github.com/uibcdf/molecular-simulation-history
Compilation of molecular simulation dates and events. Who knows? Maybe one day it can be written as a historical review on molecular simulation.
Last synced: 16 Mar 2025
https://github.com/uibcdf/pdb_growth_plot
Script to create a customizable plot of the Protein Data Bank growth
Last synced: 16 Mar 2025
https://github.com/uibcdf/molecular-dynamics-diy
Do it yourself: Molecular Dynamics
Last synced: 16 Mar 2025
https://github.com/uibcdf/taller-ciencia-datos
Taller de introducción a la ciencia de datos con Python
Last synced: 16 Mar 2025
https://github.com/uibcdf/mecanica-estadistica-y-procesos-estocasticos
Curso de mecánica estadística y procesos estocásticos para el diseño racional de fármacos
Last synced: 16 Mar 2025
https://github.com/uibcdf/modelo_infeccion
Ejemplo de creación de librería de python
Last synced: 16 Mar 2025
https://github.com/uibcdf/hardware-evaluation-benchmark-tools
Set of tools to evaluate the hardware performance. This kit can be used as hardware sanity.
Last synced: 16 Mar 2025
https://github.com/uibcdf/jupyter-notebooks-programmatically
How to create Jupyter Notebooks programmatically.
Last synced: 16 Mar 2025
https://github.com/uibcdf/guidelines
Main site with the guidelines of the UIBCDF
Last synced: 16 Mar 2025
https://github.com/uibcdf/lj_fluid
Tutorial on the Lennard-Jones fluid molecular simulation
Last synced: 16 Mar 2025
https://github.com/uibcdf/conda-recipes
conda build recipes to upload to Anaconda Cloud the python lab tools
Last synced: 16 Mar 2025
https://github.com/uibcdf/markov_state_models
Repository to centralize materials to learn about MSMs
Last synced: 16 Mar 2025
https://github.com/uibcdf/how-much-energy-is
How much energy is 1 kcal/mol? and 4.184 kj/mol?
Last synced: 16 Mar 2025
https://github.com/uibcdf/logos
Logos of the UIBCDF, different size and format.
Last synced: 16 Mar 2025
https://github.com/uibcdf/cosmicmuffin
CosmicMuffin es una librería científica de test
Last synced: 16 Mar 2025
https://github.com/uibcdf/coding_rules_and_guidelines
Coding rules and guidelines for the UIBCDF projects
Last synced: 16 Mar 2025
https://github.com/uibcdf/enm
Tutorial, scripts and examples of Elastic Network Models using ProDy (csb.pitt, I. Bahar Lab)
Last synced: 16 Mar 2025
https://github.com/uibcdf/cookiecutter-project
Cookiecutter for any UIBCDF research project.
Last synced: 16 Mar 2025
https://github.com/uibcdf/ixtlilton-tools
Ixtlilton is the name of the UIBCDF's humble HPC cluster. This repository includes documentation and tools for users and administrators.
Last synced: 16 Mar 2025
https://github.com/uibcdf/molmodel
[DEPRECATED] Molecular Modelling Elements (MoleModEl). Set of python classes corresponding to the fundamental elements to work with molecular models: atom, group, segment, entity, chain, ion, small molecule, water, peptide, protein...
Last synced: 16 Mar 2025
https://github.com/uibcdf/cmsn-playground
Experimental repository for developing and testing methods for the analysis of Markov State Networks.
Last synced: 13 May 2025
https://github.com/uibcdf/cmsnkit
A Python toolkit for building and analyzing Conformational Markov State Networks
Last synced: 13 May 2025
https://github.com/uibcdf/bcifreader
A lightweight library for reading BinaryCIF files
Last synced: 06 Apr 2025
https://github.com/uibcdf/uibcdf_biblio
Tools and rules to be all on the same page in the lab when working with bibliography
Last synced: 16 Mar 2025
https://github.com/uibcdf/taller-herramientas-computacionales
Ciencia abierta y herramientas computacionales. Introducción a OSF, Git, GitHub, Jupyter Lab y Conda.
Last synced: 16 Mar 2025
https://github.com/uibcdf/taller-libreria-python
Taller de introducción al desarrollo, testeo, documentación y distribución de una librería de cómputo científico de código abierto en Python
Last synced: 22 Nov 2024