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
- ☆16Updated 3 weeks ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- ☆13Updated 4 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆17Updated 4 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆25Updated 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
- ☆13Updated 6 years ago
- Molecular SMILE generation with recurrent neural networks☆20Updated 4 months ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated 2 weeks ago
- Python API for Pharmer☆12Updated 6 years ago
- Generate 3D transition state geometries with GNNs☆15Updated 5 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated last month
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆12Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆31Updated 2 years ago
- Fast Molecular Property Prediction with mordredcommunity☆55Updated last month
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆10Updated 4 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆11Updated 6 years ago