uibcdf/OpenPharmacophore

Stars
31
Rank 797,061 (Top 17 %)
Language
Python
License
MIT License
Created over 3 years ago
Updated 11 months ago

uibcdf/OpenPharmacophore

uibcdf

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An open library to work with pharmacophores.

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.

MolSysMT

Open source library to work with molecular systems

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.

PyPharmer

Python API for Pharmer

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.

Jupyter Notebook

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.

BiFrEE

First steps of an open library to estimate binding free energies with the MM/GBSA approach and OpenMM.

OpenENM

Open source library to work with elastic network models

OpenPocket

Jupyter Notebook

Sabueso

Study_Group_Pharmacophores

Pharmacophores Study Group

PyUnitWizard

Assistant to work with physical quantities, units, and python libraries such as Pint, openmm.unit or unyt.

OpenPocket_old

Open Source Library to detect pockets and cavities of proteins

Jupyter Notebook

Taller-Python

Taller de introducción a la programación en Python

Jupyter Notebook

Pynterpred_old

Python Interface Prediction

Taller-Linux

Introducción al uso y administración del sistemas operativos tipo Linux para el laboratorio de investigación científica.

REMD_testbed

Replica Exchange Testbed

Jupyter Notebook

OpenMM-Reporters

OpenMM reporters implemented by the UIBCDF

Study_Group_MMGBSA

MMGBSA Study Group

OpenInterface

Caracterización de interfaces...

Jupyter Notebook

LinDelInt

Linear Delaunay Interpolator

Jupyter Notebook

Clustering

Clustering methods introduction and comparison

Jupyter Notebook

UIBCDF-Standard-Library

Methods with algorithms, tools and shortcuts usually used in the UIBCDF libraries

OpenCTN-Tools

Jupyter Notebook

KinNetMT

Kinetic transitions networks or Conformational Markov Networks.

DeCAF

Fork from DeCAF by Marta Stepniewska-Dziubinska. https://bitbucket.org/marta-sd/decaf

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.

Study_Group_ENM

Elastic Network Models Study Group

Sabueso_old

OpenPocket-Tools

Tests to work with OpenPocket

Jupyter Notebook

EBNA1

First attempt Protein Protein binding energye

Jupyter Notebook

OpenPharmacophore-Tools

OpenPharmacophore Benchmarks

Jupyter Notebook

Developer-Guidelines

Guidelines for developers of Python scientific libraries, GitHub Actions, and other open-source software at the UIBCDF.

OMembrane

Open source library to work with membranes

Rich Text Format

Molecular-Systems

UIBCDF test systems

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?