Mol-Opt: a toolbox for molecular design
☆24Apr 15, 2024Updated 2 years ago
Alternatives and similar repositories for mol-opt
Users that are interested in mol-opt are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆232May 23, 2024Updated last year
- (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)☆31Jul 17, 2023Updated 2 years ago
- CORE: Automatic Molecule Optimization using Copy & Refine Strategy (AAAI 2020)☆17Jul 17, 2023Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- MIMOSA: Multi-constraint Molecule Sampling for Molecule Optimization (AAAI 21')☆29Jul 17, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆23Dec 4, 2024Updated last year
- ALL Molecular ML papers from NeurIPS'24.☆64Nov 16, 2024Updated last year
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- Simple, lightweight package for genetic algorithms on molecules☆64Nov 3, 2024Updated last year
- ☆14Apr 15, 2024Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Jul 18, 2024Updated last year
- ☆16Sep 15, 2025Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Mar 30, 2026Updated 2 weeks ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- ☆17Jul 30, 2024Updated last year
- ☆22Apr 7, 2023Updated 3 years ago
- SIU: A Million-Scale Structural Small Molecule-Protein Interaction Dataset for Unbiased Bioactivity Prediction☆17Feb 17, 2025Updated last year
- [ICLR 2025] The source code of "MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra"☆20Apr 19, 2025Updated last year
- Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm☆79Jul 17, 2023Updated 2 years ago
- code for ZStruct-2☆15Aug 31, 2024Updated last year
- ☆41Nov 2, 2024Updated last year
- AI for Chemical Spectra☆16Mar 19, 2026Updated last month
- Automated discovery of reaction Mechanisms and Kinetics☆32Apr 3, 2026Updated 2 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- ☆99Dec 19, 2022Updated 3 years ago
- ☆18Jun 14, 2025Updated 10 months ago
- A Deep Learning Framework for Allosteric Site Prediction☆15May 21, 2025Updated 10 months ago
- A pioneering unified platform designed to systematize and accelerate deep learning research in spectroscopy.☆27Nov 13, 2025Updated 5 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Sep 27, 2024Updated last year
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- The Chemical Data Processing Toolkit☆116Apr 10, 2026Updated last week
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Oct 26, 2022Updated 3 years ago
- A graph-based workflow manager for computational chemistry pipelines☆72Feb 18, 2026Updated 2 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Hierarchical template correction for chemical reactions☆21Aug 9, 2024Updated last year
- ☆43Aug 6, 2025Updated 8 months ago
- A foundational package for molecular predictive modelling☆96Oct 16, 2024Updated last year
- Refined and extended version of ChemTS☆121Apr 5, 2026Updated 2 weeks ago
- GraphRXN☆31May 22, 2023Updated 2 years ago
- ☆32Aug 28, 2025Updated 7 months ago
- Shape-based alignment of molecules using 3D point-based representation☆23Apr 8, 2026Updated last week