isayevlab / Auto3D_pkgLinks
Auto3D generates low-energy conformers from SMILES/SDF
☆187Updated 2 weeks ago
Alternatives and similar repositories for Auto3D_pkg
Users that are interested in Auto3D_pkg are comparing it to the libraries listed below
Sorting:
- A script to run structural alerts using the RDKit and ChEMBL☆155Updated 2 years ago
- Benchmark set for relative free energy calculations.☆119Updated last year
- Scoring of shape and ESP similarity with RDKit☆232Updated 5 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆214Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆203Updated last year
- Some useful RDKit functions☆215Updated 3 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Updated 2 weeks ago
- CReM: chemically reasonable mutations framework☆261Updated 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…☆219Updated last week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆167Updated last week
- Implementations of different GNNs from scratch for chemists☆161Updated last month
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆138Updated 2 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆204Updated 2 years ago
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- RDKit related blog posts, notebooks, and data.☆152Updated 2 weeks ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆262Updated 7 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆272Updated 2 weeks ago
- A python package for chemical space visualization.☆150Updated last year
- ☆115Updated 5 years ago
- 📐 Symmetry-corrected RMSD in Python☆110Updated last month
- A Python package for processing molecules with RDKit in scikit-learn☆212Updated this week
- the simple alchemistry library☆232Updated 2 weeks ago
- ☆100Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- LillyMol Public Code☆130Updated 5 months ago
- Simple package for fast molecular similarity searches☆161Updated this week
- The Chemical Data Processing Toolkit☆112Updated this week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆97Updated 2 years ago
- Molecule Validation and Standardization☆180Updated 5 years ago
- binding free energy estimator 2☆137Updated 2 weeks ago