isayevlab / Auto3D_pkgLinks
Auto3D generates low-energy conformers from SMILES/SDF
☆171Updated last month
Alternatives and similar repositories for Auto3D_pkg
Users that are interested in Auto3D_pkg are comparing it to the libraries listed below
Sorting:
- Scoring of shape and ESP similarity with RDKit☆218Updated 3 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆144Updated last year
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆188Updated 4 months ago
- Some useful RDKit functions☆185Updated last week
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆188Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆190Updated last year
- Benchmark set for relative free energy calculations.☆107Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆185Updated 10 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆202Updated last week
- CReM: chemically reasonable mutations framework☆237Updated 3 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆150Updated last month
- A python package for chemical space visualization.☆145Updated 6 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- Force fields produced by the Open Force Field Initiative☆151Updated 2 months ago
- Implementations of different GNNs from scratch for chemists☆138Updated last month
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆236Updated last month
- ☆88Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- BitBIRCH clustering algorithm☆83Updated 3 weeks ago
- ☆126Updated 2 years ago
- 📐 Symmetry-corrected RMSD in Python☆98Updated last month
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆238Updated 2 weeks ago
- the simple alchemistry library☆216Updated this week
- The graph-convolutional neural network for pka prediction☆80Updated last year
- RDKit related blog posts, notebooks, and data.☆140Updated last week
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆148Updated 3 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆198Updated this week
- A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces☆90Updated 2 years ago