A Python toolbox to work with molecular similarity
☆45Sep 9, 2025Updated 7 months ago
Alternatives and similar repositories for AIMSim
Users that are interested in AIMSim are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effe…☆29Nov 5, 2025Updated 5 months ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- 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
- ☆12Oct 21, 2018Updated 7 years ago
- Mordred port in cpp☆54Feb 27, 2025Updated last year
- 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.
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Nov 17, 2022Updated 3 years ago
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆98Feb 16, 2023Updated 3 years ago
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 6 years ago
- JAEGER is a deep generative approach for small-molecule design☆30Dec 21, 2021Updated 4 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆16Apr 12, 2022Updated 4 years ago
- ☆11Apr 22, 2024Updated 2 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆43Apr 21, 2022Updated 4 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- Explainer for black box models that predict molecule properties☆349Apr 1, 2026Updated last month
- ☆22Jan 25, 2023Updated 3 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- Data repository for pkasolver☆13Mar 28, 2022Updated 4 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆52Apr 13, 2026Updated 2 weeks ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Apr 11, 2024Updated 2 years ago
- SPRINT: Scoring PRotein INTeractions☆16Aug 11, 2020Updated 5 years ago
- 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.
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆27Jan 22, 2026Updated 3 months ago
- Some useful RDKit functions☆228Mar 18, 2026Updated last month
- Interface for AutoDock, molecule parameterization☆361Apr 24, 2026Updated last week
- Calculates hydrogen-bond interaction tables for protein-small molecule complexes, based on protein PDB and protonated ligand MOL2 structu…☆28Nov 6, 2019Updated 6 years ago
- ChEMBL Similarity Search☆19Nov 28, 2020Updated 5 years ago
- Automated Transition States Builder☆11Jun 1, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- Common molecule fragments for visualization in Avogadro☆17Apr 1, 2026Updated last month
- MCP server that enables language models to interact with RDKit through natural language☆39Mar 30, 2026Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 3 months ago
- ☆30May 15, 2025Updated 11 months ago
- ase interface for Quantum Espresso☆22Feb 27, 2021Updated 5 years ago
- ☆77Sep 19, 2022Updated 3 years ago