UnixJunkie / FASMIFRALinks
Molecular Generation by Fast Assembly of SMILES Fragments
☆56Updated last year
Alternatives and similar repositories for FASMIFRA
Users that are interested in FASMIFRA are comparing it to the libraries listed below
Sorting:
- Enable cheminformatics and quantum chemistry☆77Updated 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 last month
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- ☆43Updated 2 months ago
- The Chemical Data Processing Toolkit☆106Updated this week
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆13Updated last year
- Partial Charge assignment for Molecular Dynamics☆23Updated last month
- A Fast Chemical Graph Generator☆89Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆77Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- Tutorials and additional documentation for the WESTPA suite☆14Updated last month
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 2 weeks ago
- A collection of cheminformatics scripts that use rdkit☆70Updated 3 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆46Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆113Updated last month
- ☆47Updated 5 years ago
- AIMNet-NSE model☆46Updated last year
- ☆28Updated 7 months ago
- Fast Molecular Property Prediction with mordredcommunity☆55Updated 2 months ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆58Updated 8 months ago
- Molecular Library Toolbox☆62Updated 2 months ago
- ☆30Updated 2 weeks ago