duaibeom-zz / MolFinder
☆17Updated 3 years ago
Alternatives and similar repositories for MolFinder:
Users that are interested in MolFinder are comparing it to the libraries listed below
- ☆26Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 5 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- ☆18Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆21Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆25Updated 6 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 9 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 8 months ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 10 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Augmented Memory and Beam Enumeration implementation☆23Updated 7 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated 10 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- ☆44Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- ☆28Updated last year
- Code for training machine learning model for reaction condition prediction☆38Updated 4 years ago
- ☆17Updated 11 months ago
- Chemistry-related Python utilities used in the RXN universe☆24Updated 6 months ago
- ☆26Updated last year