☆180Apr 22, 2022Updated 4 years ago
Alternatives and similar repositories for ReinventCommunity
Users that are interested in ReinventCommunity are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆379May 24, 2025Updated last year
- ☆29Mar 16, 2023Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 5 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Feb 27, 2022Updated 4 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 3 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆203Jan 27, 2022Updated 4 years ago
- ☆68Mar 11, 2023Updated 3 years ago
- ☆28Oct 31, 2022Updated 3 years ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Refined and extended version of ChemTS☆124Jul 30, 2026Updated 3 months 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.
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆890Oct 13, 2026Updated 2 weeks ago
- ☆42Nov 10, 2020Updated 5 years ago
- ☆101Feb 24, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 5 years ago
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- CReM: chemically reasonable mutations framework☆288Sep 23, 2026Updated last month
- Interaction Fingerprints for protein-ligand complexes and more☆553Updated this week
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- A tool for retrosynthetic planning☆910Apr 13, 2026Updated 6 months ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- ☆11Jun 13, 2023Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆414Nov 16, 2023Updated 2 years ago
- RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-Gra…☆80May 11, 2023Updated 3 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 6 years ago
- Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology☆219Jul 6, 2023Updated 3 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆61Mar 16, 2023Updated 3 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆91Sep 2, 2025Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆65Jun 22, 2021Updated 5 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 7 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆224Feb 15, 2025Updated last year
- Interface for AutoDock, molecule parameterization☆390Updated this week