delton137 / mmltoolkit
Molecular machine learning toolkit
☆27Updated 3 years ago
Alternatives and similar repositories for mmltoolkit:
Users that are interested in mmltoolkit are comparing it to the libraries listed below
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 9 months ago
- ☆15Updated 3 years ago
- mordred web interface☆13Updated 2 years ago
- ☆73Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 5 months ago
- Platforms to predict reactivity for substitution reactions.☆19Updated 3 years ago
- K-means clustering☆22Updated 3 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Updated 2 years ago
- Python Jupyter Notebooks to reproduce the results in our paper, "Applying machine learning techniques to predict the properties of energe…☆21Updated 4 years ago
- Predicting reaction performance using machine learning☆57Updated 4 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- CGRs, molecules and reactions manipulation☆46Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 4 months ago
- Code for training machine learning model for reaction condition prediction☆41Updated 4 years ago
- AIMNet-NSE model☆42Updated last year
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆47Updated last week
- Chemical reaction data cleaning☆30Updated 3 years ago
- Example scripts using the CSD Python API☆71Updated last week
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago