LunaStar98
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An open-source RAG-based tool for chatting with your documents.
Label, clean and enrich text datasets with LLMs.
Message Passing Neural Networks for Molecule Property Prediction
An easy/swift-to-adapt PyTorch-Lighting template. 套壳模板，简单易用，稍改原来Pytorch代码，即可适配Lightning。You can translate your previous Pytorch code much easier using this template, and keep your freedom to edit a…
LACAN filter: Leveraging adjacent co-ocurrence of atomic neighborhoods for molecular filtering
Python-based GUI to collect Feedback of Chemist in Molecules
Facilitates searching, screening, and organizing large chemical databases
An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
A package to identify matched molecular pairs and use them to predict property changes.
Open-source tool for synthons-based library design.
Chemoinformatics toolkit with support for inorganic molecules
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
A modular active learning framework for Python
CReM: chemically reasonable mutations framework
GromacsWrapper wraps system calls to GROMACS tools into thin Python classes (GROMACS 4.6.5 - 2024 supported).
MoleculeKit: Your favorite molecule manipulation kit
Differentiable, Hardware Accelerated, Molecular Dynamics
Parameter/topology editor and molecular simulator
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
A package for atom-typing as well as applying and disseminating forcefields