sb-ncbr / AtomicChargeCalculatorLinks
Atomic Charge Calculator II (ACC II) is an application for fast calculation of partial atomic charges.
☆15Updated last month
Alternatives and similar repositories for AtomicChargeCalculator
Users that are interested in AtomicChargeCalculator are comparing it to the libraries listed below
Sorting:
- Python API for Pharmer☆12Updated 6 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆17Updated 2 years ago
- ☆10Updated 4 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆28Updated 3 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Updated 2 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- An MPI based parallel implementation of Autodock Vina☆16Updated 5 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆12Updated 6 years ago
- ☆10Updated 6 years ago
- Python code to automatically interact with PDBePISA web server☆10Updated 3 years ago
- A fork of Autodock Vina for DeltaVina scoring function☆10Updated 9 years ago
- ☆31Updated 7 months ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 3 years ago
- ☆11Updated 2 years ago
- Generative RNN for molecule de novo design☆20Updated 3 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- ☆21Updated 2 years ago
- ☆13Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Updated 2 years ago
- Data repository for pkasolver☆13Updated 3 years ago