molecule-generator-collection / QCforeverLinks
☆25Updated last month
Alternatives and similar repositories for QCforever
Users that are interested in QCforever are comparing it to the libraries listed below
Sorting:
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆18Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated 2 months ago
- ☆31Updated 2 years ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆15Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- Synthetic Bayesian Classification☆47Updated 4 years ago
- ☆11Updated 4 years ago
- ☆13Updated 4 years ago
- Automatically exported from code.google.com/p/pyplif☆10Updated 7 years ago
- This repository gathers the NNAIMGUI code along with some instructions and readme files.☆11Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- ☆16Updated last year
- Multiscale Simulation Tool for Backmapping☆21Updated 3 months ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆16Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆17Updated 4 years ago
- ☆25Updated 5 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- Tautomer ratios in solution☆26Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year