isayevlab / Auto3D_pkgLinks
Auto3D generates low-energy conformers from SMILES/SDF
☆171Updated last week
Alternatives and similar repositories for Auto3D_pkg
Users that are interested in Auto3D_pkg are comparing it to the libraries listed below
Sorting:
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 4 months ago
- Scoring of shape and ESP similarity with RDKit☆216Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆143Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆179Updated 10 months ago
- Some useful RDKit functions☆183Updated 3 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆185Updated last week
- Benchmark set for relative free energy calculations.☆105Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆189Updated 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…☆198Updated 3 months ago
- CReM: chemically reasonable mutations framework☆234Updated last week
- A python package for chemical space visualization.☆145Updated 5 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆235Updated last week
- Force fields produced by the Open Force Field Initiative☆149Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated 2 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆149Updated 2 weeks ago
- ☆125Updated 2 years ago
- ☆97Updated 4 years ago
- ☆88Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆76Updated last year
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆183Updated 3 months ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆239Updated 2 weeks ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆87Updated 2 months ago
- binding free energy estimator 2☆116Updated last week
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆127Updated 9 months ago
- ChEMBL database structure pipelines☆203Updated 8 months ago
- the simple alchemistry library☆215Updated 2 weeks ago
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆146Updated 3 months ago
- Molecule Validation and Standardization☆171Updated 5 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- BitBIRCH clustering algorithm☆76Updated last week