An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
☆243Apr 21, 2026Updated 4 months ago
Alternatives and similar repositories for MolScore
Users that are interested in MolScore are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆54Oct 15, 2024Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago
- CReM: chemically reasonable mutations framework☆287Updated this week
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Language models for drug discovery using torchrl☆121Updated this week
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆79Mar 27, 2025Updated last year
- ☆54Jan 17, 2026Updated 8 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆122Aug 19, 2026Updated last month
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆860Sep 2, 2026Updated 2 weeks ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆96Sep 11, 2026Updated last week
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆73Nov 6, 2025Updated 10 months ago
- ☆60May 9, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years ago
- ☆180Apr 22, 2022Updated 4 years ago
- Some useful RDKit functions☆239Aug 27, 2026Updated 3 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆198Sep 8, 2026Updated last week
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Benchmarks for generative chemistry☆533Feb 11, 2024Updated 2 years ago
- A foundational package for molecular predictive modelling☆96Oct 16, 2024Updated last year
- ☆377May 24, 2025Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆540Aug 1, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 5 years ago
- Molecular filtering for drug discovery.☆78Sep 9, 2026Updated last week
- 3D pharmacophore signatures and fingerprints☆118May 8, 2025Updated last year
- Generative AI for designing easily synthesizable small molecule drugs☆234Apr 27, 2026Updated 4 months ago
- ☆13Nov 26, 2024Updated last year
- active learning for accelerated high-throughput virtual screening☆213Jun 15, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆301Jun 3, 2026Updated 3 months ago
- Simple package for fast molecular similarity searches☆181Jul 16, 2026Updated 2 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years 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.
- ☆102Aug 23, 2024Updated 2 years ago
- Plausibility checks for generated molecule poses.☆403Updated this week
- Molecular Processing Made Easy.☆550Sep 9, 2026Updated last week
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆202Jan 27, 2022Updated 4 years ago
- A single model for all your molecular design tasks☆188Sep 9, 2026Updated last week
- Explainer for black box models that predict molecule properties☆355Apr 1, 2026Updated 5 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 7 months ago