jyosa / MaPhiView external linksLinks
MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.
☆14Jan 27, 2023Updated 3 years ago
Alternatives and similar repositories for MaPhi
Users that are interested in MaPhi are comparing it to the libraries listed below
Sorting:
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- ☆13Aug 5, 2025Updated 6 months ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆12May 22, 2013Updated 12 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Flask backend for the Pitt Quantum Repository website☆16Apr 16, 2023Updated 2 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated 2 weeks ago
- A Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 5 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Jan 31, 2023Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Aug 10, 2022Updated 3 years ago
- A Python based code to construct a Sorted Coulomb matrix from Smile strings (CSV input) of molecules . An optional scikit-learn is invoke…☆21Jan 15, 2017Updated 9 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Oct 21, 2025Updated 3 months ago
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆24Apr 27, 2025Updated 9 months ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Apr 7, 2025Updated 10 months ago
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- A collection of cheminformatics scripts that use rdkit☆70Jul 1, 2022Updated 3 years ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- ☆10Sep 25, 2019Updated 6 years ago
- Sequence-based protein solubility prediction using multidimensional embedding☆12Apr 19, 2021Updated 4 years ago
- ☆11Apr 22, 2024Updated last year
- ☆14Mar 7, 2024Updated last year
- Codebase to accompany the paper A Look Inside the Black Box: Using Graph-Theoretical Descriptors to Interpret a Continuous-Filter Convolu…☆12May 26, 2021Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Dec 19, 2017Updated 8 years ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- Another Molecular String Representation☆10Jan 22, 2026Updated 3 weeks ago
- Surrogate-based black-box optimization method for molecular properties☆12Oct 22, 2022Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Mar 30, 2021Updated 4 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- metallocage construction and binding affinity calculations☆16May 30, 2023Updated 2 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 5 years ago
- Protein preparation for MD, made faster and easier !☆14Dec 18, 2023Updated 2 years ago
- materials.sh☆10Sep 8, 2019Updated 6 years ago