Auto3D generates low-energy conformers from SMILES/SDF
☆192Jan 22, 2026Updated 4 months ago
Alternatives and similar repositories for Auto3D_pkg
Users that are interested in Auto3D_pkg are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆240Apr 21, 2026Updated last month
- active learning for accelerated high-throughput virtual screening☆207Jun 15, 2024Updated last year
- Simple package for fast molecular similarity searches☆172Mar 11, 2026Updated 2 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Interaction Fingerprints for protein-ligand complexes and more☆503May 19, 2026Updated 3 weeks ago
- Converts an xyz file to an RDKit mol object☆301Jan 22, 2025Updated last year
- pythonic interface to virtual screening software☆91Sep 4, 2025Updated 9 months ago
- Some useful RDKit functions☆234Jun 1, 2026Updated last week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A collection of QM data for training potential functions☆197Feb 25, 2026Updated 3 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆545May 28, 2026Updated last week
- Mordred port in cpp☆55Feb 27, 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.
- High level API for using machine learning models in OpenMM simulations☆171May 27, 2026Updated last week
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207May 12, 2026Updated 3 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆361Mar 21, 2026Updated 2 months ago
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆223Mar 4, 2026Updated 3 months ago
- The Chemical Data Processing Toolkit☆122Updated this week
- cime public repository☆32Jan 12, 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.
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Jun 1, 2026Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆288Updated this week
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Molecular Processing Made Easy.☆537May 20, 2026Updated 2 weeks ago
- 📐 Symmetry-corrected RMSD in Python☆116Apr 27, 2026Updated last month
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆394Jun 2, 2026Updated last week
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Scaffold decoration and fragment linking with chemical language models and RL☆27Mar 24, 2025Updated last year
- Code to analyze SAR datasets for Nonadditivity☆19Aug 8, 2021Updated 4 years ago
- DEPRECATED — migrated to isayevlab/aimnetcentral☆170Apr 11, 2026Updated last month
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆97Aug 25, 2021Updated 4 years ago
- Interface for AutoDock, molecule parameterization☆368Updated this week
- ☆101Feb 24, 2025Updated last year
- A Python package for calculating molecular features☆229May 18, 2026Updated 3 weeks ago