Auto3D generates low-energy conformers from SMILES/SDF
☆198Oct 7, 2026Updated this week
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☆239Aug 19, 2025Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆172Feb 17, 2026Updated 7 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆244Apr 21, 2026Updated 5 months ago
- active learning for accelerated high-throughput virtual screening☆213Jun 15, 2024Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆547Updated this week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Converts an xyz file to an RDKit mol object☆307Jan 22, 2025Updated last year
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated last year
- Some useful RDKit functions☆241Aug 27, 2026Updated last month
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- Open-source tool for synthons-based library design.☆91Jan 8, 2025Updated last year
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- A collection of QM data for training potential functions☆205Feb 25, 2026Updated 7 months ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆395Jul 31, 2026Updated 2 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆209Jun 28, 2026Updated 3 months 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.
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆563Sep 6, 2026Updated last month
- Simple package for fast molecular similarity searches☆183Jul 16, 2026Updated 2 months ago
- add-on to plotly which show molecule images on mouseover!☆265Sep 18, 2026Updated 3 weeks ago
- Mordred port in cpp☆59Aug 26, 2026Updated last month
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 1, 2026Updated last week
- Machine Learning model for molecular micro-pKa prediction☆53Sep 28, 2024Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆40Sep 7, 2026Updated last month
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 7 months ago
- The Chemical Data Processing Toolkit☆126Updated 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.
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆301Jun 3, 2026Updated 4 months ago
- Plausibility checks for generated molecule poses.☆407Updated this week
- Interface for AutoDock, molecule parameterization☆388Sep 18, 2026Updated 3 weeks ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆417Sep 28, 2026Updated last week
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Molecular Processing Made Easy.☆552Sep 9, 2026Updated last month
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- Atoms In Molecules Neural Network Potential☆109Nov 21, 2019Updated 6 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☆28Mar 24, 2025Updated last year
- A Python package for calculating molecular features☆239Sep 2, 2026Updated last month
- ☆101Feb 24, 2025Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆100Aug 25, 2021Updated 5 years ago
- 📐 Symmetry-corrected RMSD in Python☆124Aug 3, 2026Updated 2 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆83Sep 18, 2026Updated 3 weeks ago
- ☆38Mar 8, 2024Updated 2 years ago