Search: chemistry

sci-chemistry/gnome-chemistry-utils

Programs and library containing GTK widgets and C++ classes related to chemistry

sci-chemistry/psi

Suite for ab initio quantum chemistry computing various molecular properties

dev-python/chemistry-and-robots

chemistryandrobots contains dataclasses and sparql queries for concepts related to chemistry_and_robots as part of The World Avatar project.

sci-chemistry/mpqc

The Massively Parallel Quantum Chemistry Program

dev-python/qsharp-chemistry

Python chemistry libraries for Q#.

sci-chemistry/ksdssp

An open source implementation of sci-chemistry/dssp

sci-chemistry/erkale

Quantum chemistry program for atoms and molecules

sci-chemistry/gamess

A powerful quantum chemistry package

dev-python/chemistry-tools

Python tools for analysis of chemical compounds.

dev-perl/Chemistry-Elements

Perl extension for working with Chemical Elements

sci-chemistry/ssp

Secondary structure propensities

dev-python/adg

A powerful diagram generator and evaluator for many-body formalisms in physics and chemistry

sci-chemistry/pdbcat

Manipulate and process PDB files using tools such as Perl, awk, etc

sci-chemistry/pymol

Python-extensible molecular graphics system

dev-python/chemfiles

Read and write computational chemistry files

sci-chemistry/chimera

Next generation molecular visualization program from RBVI

sci-chemistry/drawxtl

Crystal structure drawings from structural data

sci-chemistry/autodock

A suite of automated docking tools

sci-chemistry/chemtool

A GTK program for drawing organic molecules

sci-chemistry/dssp

The protein secondary structure standard

sci-chemistry/gperiodic

Periodic table application for Linux

sci-chemistry/moldy

Molecular dynamics simulations platform

sci-chemistry/mustang

MUltiple STructural AligNment AlGorithm

sci-chemistry/surf

Solvent accesible Surface calculator

sci-chemistry/avogadro2

Advanced molecule editor and visualizer 2

sci-chemistry/molsketch

Drawing tool for 2D molecular structures

sci-chemistry/pdbmat

Calculate Tirion's model from pdb structures

sci-chemistry/vesta

Visualization for Electronic and STructural Analysis

sci-chemistry/vesta-bin

Visualisation for Electronic and STructural Analysis.

sci-chemistry/xcrysden

For the visualisation of molecular and crystal structures.

dev-python/qmflows

Automation of computations in quantum chemistry.

dev-python/rxn-utils

General utilities (not related to chemistry)

dev-python/ccinput

Computational Chemistry Input Generator

dev-python/cbsyst

Tools for calculating ocean C and B chemistry.

dev-python/mlatom

A Package for AI-enhanced computational chemistry

sci-chemistry/cara-bin

Analysis of NMR spectra and Computer Aided Resonance Assignment

sci-chemistry/clashlist

Build lists of van der Waals clashes from an input PDB file

sci-chemistry/easychem

Chemical structure drawing program - focused on presentation

sci-chemistry/theseus

Maximum likelihood superpositioning and analysis of macromolecular structures

sci-chemistry/wxmacmolplt

Chemical 3D graphics program with GAMESS input builder

dev-python/chemlib

An easy-to-use library that quickly performs chemistry calculations.

sci-chemistry/MotionCor2

Correction of electron beam-induced sample motion

sci-chemistry/concoord

Protein conformations around a known structure based on geometric restrictions

sci-chemistry/dl_poly

a general purpose molecular dynamics simulation package

sci-chemistry/relion

Image-processing software for cryo-electron microscopy

sci-chemistry/xds-bin

Software for processing single-crystal X-ray monochromatic diffraction data

sci-chemistry/autodock_vina

Program for drug discovery, molecular docking and virtual screening

sci-chemistry/gelemental

Periodic table viewer with detailed information on the chemical elements

sci-chemistry/raster3d

Generation high quality raster images of proteins or other molecules

sci-chemistry/MDAnalysis

A python library to analyze and manipulate molecular dynamics trajectories