A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
☆210Feb 15, 2025Updated last year
Alternatives and similar repositories for MoleculeACE
Users that are interested in MoleculeACE are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆27Aug 18, 2024Updated last year
- ☆16Jun 16, 2022Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 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.
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- pythonic interface to virtual screening software☆91Sep 4, 2025Updated 8 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 6 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆235Apr 21, 2026Updated 3 weeks ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆89Aug 1, 2024Updated last year
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆59Mar 16, 2023Updated 3 years ago
- active learning for accelerated high-throughput virtual screening☆205Jun 15, 2024Updated last year
- Exploring QSAR Models for Activity-Cliff Prediction☆23May 17, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆233May 23, 2024Updated last year
- Some useful RDKit functions☆228Apr 30, 2026Updated 2 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆279Oct 26, 2024Updated last year
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆322Jan 4, 2024Updated 2 years ago
- scikit-learn classes for molecular vectorization using RDKit☆201Nov 2, 2025Updated 6 months ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Oct 28, 2024Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆184Oct 6, 2025Updated 7 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- molfeat - the hub for all your molecular featurizers☆226May 27, 2025Updated 11 months ago
- ☆13Apr 15, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 3 months ago
- ☆178Apr 22, 2022Updated 4 years ago
- ☆22Apr 7, 2023Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆206May 12, 2026Updated last week
- GT4SD, an open-source library to accelerate hypothesis generation in the scientific discovery process.☆375Sep 18, 2025Updated 8 months ago
- ☆49Oct 8, 2020Updated 5 years ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,002May 12, 2026Updated last week
- 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.
- LillyMol Public Code☆135Aug 28, 2025Updated 8 months ago
- ChEMBL database structure pipelines☆240Nov 24, 2025Updated 5 months ago
- CReM: chemically reasonable mutations framework☆267Mar 17, 2026Updated 2 months ago
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated last year
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆38Mar 8, 2024Updated 2 years ago