ht0620 / mlsolvaLinks
A deep learning solvation model
☆13Updated 4 years ago
Alternatives and similar repositories for mlsolva
Users that are interested in mlsolva are comparing it to the libraries listed below
Sorting:
- ☆12Updated 7 years ago
- ☆13Updated 4 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- ☆17Updated 4 years ago
- ☆13Updated 6 years ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Updated last month
- ☆16Updated 2 months ago
- Solv@TUM - The Solvation Free Energy Database☆13Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- Tools, tutorials, and wiki for GROMACS☆20Updated 5 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 4 months ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Updated last year
- ErtlFunctionalGroupsFinder for CDK☆18Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Generate 3D transition state geometries with GNNs☆15Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- ☆27Updated 4 years ago
- ☆31Updated 2 years ago
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar stru…☆27Updated 2 months ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 5 months ago