jyosa / MaPhiLinks
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
Sorting:
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- 2D/3D generation for small compounds☆33Updated 5 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- A generative model for molecular generation via multi-step chemical reactions☆14Updated last year
- ☆20Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Surrogate-based black-box optimization method for molecular properties☆12Updated 3 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- ☆12Updated 7 years ago
- pains filter using rdktit☆11Updated 10 years ago
- Data repository for pkasolver☆13Updated 3 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 7 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- ☆13Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- ☆14Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last month
- Tautomer ratios in solution☆26Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- FragIt main repository☆26Updated 7 months ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Updated 9 years ago
- ☆21Updated 2 years ago
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year