ptosco

ptosco.github.io

ptosco GitHub page

ava-formake

BioSimSpace

Code and resources for the EPSRC BioSimSpace project.

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

freenrgworkflows

Software for automated processing of alchemical free energy calculations

knime-rdkit

The RDKit nodes for the KNIME Analytics Platform

molecular_interchange

nglview

Jupyter widget to interactively view molecular structures and trajectories

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.

PptxGenJS

Create PowerPoint presentations with a powerful, concise JavaScript API.

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

sire

Sire Molecular Simulations Framework

SireUnitTests

surechembl-data-client

A collection of scripts for retrieving, storing, and querying SureChEMBL data.

UGM_2017

2017 RDKit UGM

UGM_2019

UGM_2021

Materials from the (virtual) 2021 RDKit UGM

UGM_2022

Materials from the 2022 UGM

UGM_2023

Materials from the 2023 RDKit UGM

wineditline

An EditLine API implementation for the native Windows Console