jensengroup / xyz2molLinks
Converts an xyz file to an RDKit mol object
☆272Updated 5 months ago
Alternatives and similar repositories for xyz2mol
Users that are interested in xyz2mol are comparing it to the libraries listed below
Sorting:
- Auto3D generates low-energy conformers from SMILES/SDF☆171Updated 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
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- OpenMM plugin to define forces with neural networks☆199Updated 3 months ago
- the simple alchemistry library☆216Updated this week
- CReM: chemically reasonable mutations framework☆237Updated 3 weeks ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆257Updated 3 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆144Updated last year
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆182Updated 3 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆223Updated this week
- Force fields produced by the Open Force Field Initiative☆151Updated 2 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆344Updated this week
- An object-aware diffusion model for generating chemical reactions☆131Updated last year
- Molecule Validation and Standardization☆172Updated 5 years ago
- Some useful RDKit functions☆185Updated this week
- Descriptor computation(chemistry) and (optional) storage for machine learning☆260Updated 7 months ago
- A Python package for calculating molecular features☆174Updated last month
- molSimplify code☆190Updated 2 weeks ago
- Atoms In Molecules Neural Network Potential☆105Updated 5 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆301Updated last year
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆186Updated last year
- G-SchNet - a generative model for 3d molecular structures☆136Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- sGDML - Reference implementation of the Symmetric Gradient Domain Machine Learning model☆152Updated last week
- Scoring of shape and ESP similarity with RDKit☆218Updated 3 months ago
- Neural Network Force Field based on PyTorch☆274Updated 2 weeks ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆314Updated 3 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆236Updated last month
- ChEMBL database structure pipelines☆207Updated 9 months ago