☆13Jul 13, 2019Updated 7 years ago
Alternatives and similar repositories for ob-fragment-generation
Users that are interested in ob-fragment-generation are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- A deep learning solvation model☆13Aug 24, 2021Updated 4 years ago
- A validating SMILES parser, with support for incomplete SMILES☆31Jan 14, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Alignment-free 3D molecular shape descriptors based on spectral and diffusion geometry. Provides tools for computing Laplace-Beltrami spe…☆11Jan 21, 2019Updated 7 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- ☆12Jul 28, 2022Updated 4 years ago
- ☆13Jun 9, 2021Updated 5 years ago
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆18Oct 4, 2021Updated 4 years ago
- Mol2vec notebooks for use with Binder service☆29Mar 24, 2018Updated 8 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆14Oct 16, 2022Updated 3 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆16Jul 19, 2015Updated 11 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 2 months ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆14May 30, 2021Updated 5 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Dec 12, 2022Updated 3 years ago
- A lightweight generic cheminformatics toolkit☆20Apr 14, 2016Updated 10 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 9 months ago
- ☆77Sep 19, 2022Updated 3 years ago
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 7 years ago
- Yet another ML method comparison☆16Nov 20, 2022Updated 3 years ago
- Official repository for multitask deep learning models.☆19Jun 12, 2026Updated last month
- Model-based clustering package for mixed data☆13May 21, 2026Updated 2 months ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Nov 20, 2025Updated 8 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Non Metric Space ( Approximate ) Library in R☆12Feb 2, 2023Updated 3 years ago
- Flexible Artificial Intelligence Docking☆19Aug 27, 2025Updated 11 months ago
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Dec 30, 2018Updated 7 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 5 years ago
- ☆50Sep 12, 2017Updated 8 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago