GithubHelp home page GithubHelp logo

lachrymator / pdbfixer Goto Github PK

View Code? Open in Web Editor NEW

This project forked from openmm/pdbfixer

0.0 0.0 0.0 1.01 MB

PDBFixer fixes problems in PDB files

License: Other

Shell 1.41% Python 73.09% HTML 25.50%

pdbfixer's Introduction

PDBFixer Continuous Integration Workflow

PDBFixer

PDBFixer is an easy to use application for fixing problems in Protein Data Bank files in preparation for simulating them. It can automatically fix the following problems:

  • Add missing heavy atoms.
  • Add missing hydrogen atoms.
  • Build missing loops.
  • Convert non-standard residues to their standard equivalents.
  • Select a single position for atoms with multiple alternate positions listed.
  • Delete unwanted chains from the model.
  • Delete unwanted heterogens.
  • Build a water box for explicit solvent simulations.

See our manual

Installation

PDBFixer can be installed with conda or mamba.

conda install -c conda-forge pdbfixer

Alternatively you can install from source, as described in the manual.

pdbfixer's People

Contributors

cclauss avatar dwhswenson avatar dww100 avatar jaimergp avatar jchodera avatar jnooree avatar joaorodrigues avatar jonathanking avatar kyleabeauchamp avatar leeping avatar mpharrigan avatar peastman avatar rmcgibbo avatar ruibin-liu avatar schwancr avatar swails avatar t-b-f avatar trianguloy avatar zhang-ivy avatar

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    ๐Ÿ–– Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. ๐Ÿ“Š๐Ÿ“ˆ๐ŸŽ‰

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google โค๏ธ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.