ptosco Goto Github PK

ava-formake

biosimspace

Code and resources for the EPSRC BioSimSpace project.

clink

Bash's powerful command line editing in cmd.exe

conda-rdkit

Conda build recipe for the rdkit

coordgenlibs

Schrodinger-developed 2D Coordinate Generation

datagrok-ai-public

Public package repository for the Datagrok.ai platform

ffts

The Fastest Fourier Transform in the South

freenrgworkflows

Software for automated processing of alchemical free energy calculations

knime-rdkit

The RDKit nodes for the KNIME Analytics Platform

mingw-packages

Package scripts for MinGW-w64 targets to build under MSYS2.

molecular_interchange

nglview

Jupyter widget to interactively view molecular structures and trajectories

ocean

OCEAN - Optimized Cross rEActivity estimatioN

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

pandas

Flexible and powerful data analysis / manipulation library for Python, providing labeled data structures similar to R data.frame objects, statistical functions, and much more

pbspro

An HPC workload manager and job scheduler for desktops, clusters, and clouds.

php-src

The PHP Interpreter

pptxgenjs

Create PowerPoint presentations with a powerful, concise JavaScript API.

ptosco.github.io

ptosco GitHub page

pybind11-stubgen

Generate stubs for python modules

pymol-open-source

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

qtconsole

Jupyter Qt Console

rdkit

The official sources for the RDKit library

rdkit-feedstock

A conda-smithy repository for rdkit.

rdkit-js

A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

rdkit-pypi

⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit

rdkitjs

wrapping RDKit to js using emscritpen

sire

Sire Molecular Simulations Framework

sireunittests