jyosa / MaPhi
MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.
☆14Updated 2 years ago
Alternatives and similar repositories for MaPhi:
Users that are interested in MaPhi are comparing it to the libraries listed below
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 3 years ago
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 3 years ago
- 2D/3D generation for small compounds☆32Updated 5 years ago
- Shape-based alignment of molecules using 3D point-based representation☆20Updated 11 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆11Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆17Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated 10 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- ☆20Updated last year
- ☆12Updated 6 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 2 months ago
- Yet another ML method comparison☆17Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- ☆18Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- ☆13Updated 5 years ago
- metallocage construction and binding affinity calculations☆14Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 7 years ago
- ☆21Updated 4 months ago
- ☆14Updated 2 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 2 years ago