A tool for evaluating the predictive performance on activity cliff compounds of machine learning models
☆224Feb 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:
- ☆17Jun 16, 2022Updated 4 years ago
- Explainer for black box models that predict molecule properties☆354Apr 1, 2026Updated 6 months ago
- ☆237May 23, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆303Jun 3, 2026Updated 4 months ago
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- 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.
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- 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
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 3 years ago
- 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 4 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆49Mar 2, 2021Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆282Oct 1, 2026Updated 3 weeks ago
- pythonic interface to virtual screening software☆95Sep 4, 2025Updated last year
- Some useful RDKit functions☆242Oct 15, 2026Updated 2 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆97Sep 11, 2026Updated last month
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆61Mar 16, 2023Updated 3 years ago
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆29Aug 18, 2024Updated 2 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆180Apr 22, 2022Updated 4 years ago
- The official codebase of the paper "Chemical language modeling with structured state space sequence models"☆90Aug 1, 2024Updated 2 years ago
- molfeat - the hub for all your molecular featurizers☆235Oct 1, 2026Updated 3 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆553Updated this week
- active learning for accelerated high-throughput virtual screening☆215Jun 15, 2024Updated 2 years ago
- ChEMBL database structure pipelines☆251Nov 24, 2025Updated 11 months ago
- 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.
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated 11 months ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆326Jan 4, 2024Updated 2 years ago
- CReM: chemically reasonable mutations framework☆288Sep 23, 2026Updated last month
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆48Oct 28, 2024Updated 2 years ago
- Molecular Processing Made Easy.☆557Sep 9, 2026Updated last month
- ☆22Apr 7, 2023Updated 3 years ago
- ☆38Mar 8, 2024Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆196Oct 23, 2026Updated last week
- Extracting medicinal chemistry intuition via preference machine learning☆124Oct 21, 2026Updated last week
- 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.
- ☆105Feb 15, 2024Updated 2 years ago
- Exploring QSAR Models for Activity-Cliff Prediction☆25May 17, 2024Updated 2 years ago
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- Synthesis generative model☆49Apr 24, 2025Updated last year
- Simple package for fast molecular similarity searches☆185Jul 16, 2026Updated 3 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆193May 24, 2026Updated 5 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆85May 11, 2025Updated last year