Auto3D generates low-energy conformers from SMILES/SDF
☆196Aug 27, 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 6 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆242Apr 21, 2026Updated 4 months ago
- active learning for accelerated high-throughput virtual screening☆213Jun 15, 2024Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆536Aug 1, 2026Updated 3 weeks 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.
- Converts an xyz file to an RDKit mol object☆303Jan 22, 2025Updated last year
- pythonic interface to virtual screening software☆94Sep 4, 2025Updated 11 months ago
- Some useful RDKit functions☆236Updated this week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 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☆202Feb 25, 2026Updated 6 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆207Jun 28, 2026Updated 2 months ago
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆554Aug 18, 2026Updated last week
- 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.
- Simple package for fast molecular similarity searches☆176Jul 16, 2026Updated last month
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆380Jul 31, 2026Updated 3 weeks ago
- add-on to plotly which show molecule images on mouseover!☆263Mar 17, 2026Updated 5 months ago
- Mordred port in cpp☆58Updated this week
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Aug 10, 2026Updated 2 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆280Oct 26, 2024Updated last year
- Machine Learning model for molecular micro-pKa prediction☆52Sep 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…☆225Mar 4, 2026Updated 5 months ago
- The Chemical Data Processing Toolkit☆125Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆300Jun 3, 2026Updated 2 months ago
- Plausibility checks for generated molecule poses.☆402Mar 7, 2026Updated 5 months ago
- Interface for AutoDock, molecule parameterization☆386Updated this week
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆410Aug 18, 2026Updated last week
- Molecular Processing Made Easy.☆546May 20, 2026Updated 3 months ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- Atoms In Molecules Neural Network Potential☆108Nov 21, 2019Updated 6 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.
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- A Python package for calculating molecular features☆235Aug 7, 2026Updated 3 weeks ago
- ☆101Feb 24, 2025Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆99Aug 25, 2021Updated 5 years ago
- 📐 Symmetry-corrected RMSD in Python☆119Aug 3, 2026Updated 3 weeks ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆82Mar 16, 2026Updated 5 months ago
- ☆38Mar 8, 2024Updated 2 years ago