BLarzalere / AI-De-Novo-Molecule-DesignLinks
Deep learning AI for generating new molecules that bond to the COVID-19.
☆12Updated 5 years ago
Alternatives and similar repositories for AI-De-Novo-Molecule-Design
Users that are interested in AI-De-Novo-Molecule-Design are comparing it to the libraries listed below
Sorting:
- Application for detecting functional groups of a molecules.☆12Updated 2 years ago
- ai_in_chemistry_workshop☆77Updated last year
- A python toolkit for analysing membrane protein-lipid interactions.☆67Updated 2 years ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆60Updated 3 months ago
- Sire Molecular Simulations Framework☆59Updated this week
- Molecular filtering for drug discovery.☆64Updated 3 months ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆33Updated 2 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 3 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆42Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆50Updated this week
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- The official repository of Uni-pKa☆72Updated 5 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 11 months ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 2 weeks ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆82Updated last week
- Diffusion-based molecule conformer generation☆41Updated last year
- Synthetic Bayesian Classification☆46Updated 4 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated this week
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 7 months ago
- Machine learning accelerated docking screens☆58Updated 7 months ago
- A graph-based workflow manager for computational chemistry pipelines☆66Updated 5 months ago
- Alchemical mutation scoring map☆40Updated last week
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- MDANCE is a flexible n-ary clustering package for all applications.☆70Updated last week