Keras layers for end-to-end learning with rdkit and pymatgen
☆62Feb 24, 2024Updated 2 years ago
Alternatives and similar repositories for nfp
Users that are interested in nfp are comparing it to the libraries listed below
Sorting:
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆22Oct 12, 2022Updated 3 years ago
- R codes for generating candidates of novel polymers with high thermal conductivity using iqspr (R package)☆15Jan 22, 2019Updated 7 years ago
- ☆16Oct 29, 2025Updated 4 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- Make valid molecular graphs!☆23Mar 8, 2024Updated last year
- Inner- and Outer Recursive Neural Networks for Chemoinformatics☆32Jun 27, 2021Updated 4 years ago
- QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network☆19Jan 18, 2019Updated 7 years ago
- The inverse materials design is a key topic of materials science nowadays. The proposed software solutions are useful tools for decision …☆11Jul 15, 2020Updated 5 years ago
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆172Dec 6, 2025Updated 2 months ago
- ☆13Sep 4, 2021Updated 4 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated this week
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Oct 8, 2016Updated 9 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Dec 9, 2024Updated last year
- Molecular machine learning toolkit☆28Sep 24, 2021Updated 4 years ago
- ☆35Jul 18, 2025Updated 7 months ago
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- active learning for accelerated high-throughput virtual screening☆201Jun 15, 2024Updated last year
- 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
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Dec 26, 2022Updated 3 years ago
- An extensible library of tools that extract metadata from scientific files☆15Jan 9, 2023Updated 3 years ago
- a molecular descriptor calculator☆458Feb 7, 2024Updated 2 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆181Feb 18, 2026Updated last week
- pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…☆27Aug 20, 2020Updated 5 years ago
- A Generative Model for Molecules in 3D Space☆12Nov 10, 2021Updated 4 years ago
- ☆59Nov 21, 2018Updated 7 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Jun 25, 2025Updated 8 months ago
- AIMNet-NSE model☆47Dec 17, 2023Updated 2 years ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆275Oct 26, 2024Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Jun 21, 2022Updated 3 years ago
- ☆38Aug 11, 2023Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆80Jun 1, 2025Updated 9 months ago
- (inactive) A web application client for chemical data analysis and visualization.☆17Jun 22, 2022Updated 3 years ago
- This is the older version of our Python Package Development Workshop - Please see our updated materials -☆16May 21, 2020Updated 5 years ago