onecoinbuybus / chemoinformaticsLinks
☆50Updated 2 years ago
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☆82Updated last month
- Official implementation of "A unified pre-trained deep learning framework for cross-task reaction performance prediction and synthesis pl…☆27Updated 2 weeks ago
- All the handy little scripts for cheminformatics related projects☆34Updated 2 years ago
- ☆76Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆89Updated last year
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆17Updated 4 years ago
- ☆39Updated last year
- ☆107Updated 4 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆35Updated 4 months ago
- ☆19Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆80Updated 3 months ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- The official repository of Uni-pKa☆83Updated 7 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆63Updated last year
- ☆58Updated 2 years ago
- Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning☆19Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆74Updated last week
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- ☆65Updated 5 years ago
- Martini 3 small molecule database☆66Updated 3 weeks ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- CGRs, molecules and reactions manipulation☆49Updated 3 years ago
- Predicting reaction performance using machine learning☆58Updated 5 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆130Updated last month