onecoinbuybus / chemoinformaticsLinks
☆49Updated last year
Alternatives and similar repositories for chemoinformatics
Users that are interested in chemoinformatics are comparing it to the libraries listed below
Sorting:
- Example scripts using the CSD Python API☆73Updated last month
- ☆17Updated 4 years ago
- ☆75Updated last year
- The graph-convolutional neural network for pka prediction☆80Updated last year
- All the handy little scripts for cheminformatics related projects☆33Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated 2 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 3 weeks ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆18Updated last year
- ☆39Updated 11 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆124Updated 3 months ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- ☆26Updated 2 years ago
- CGRs, molecules and reactions manipulation☆47Updated 2 years ago
- ☆19Updated 2 years ago
- The official repository of Uni-pKa☆62Updated 2 months ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- ☆57Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆46Updated 4 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆65Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- Martini 3 small-molecule database☆61Updated 10 months ago
- The public versio☆58Updated 2 years ago
- byteff source code☆68Updated 4 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago