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☆80Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆76Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- ☆17Updated 4 years ago
- ☆39Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Tools to automatically convert and proccess cdx and cdxml files in python☆52Updated last year
- binding free energy estimator 2☆129Updated last week
- ☆106Updated 4 years ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- ☆19Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- The official repository of Uni-pKa☆80Updated 6 months ago
- ☆65Updated 5 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- ☆58Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆67Updated 2 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆37Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- Martini 3 small molecule database☆65Updated last week
- Precise reaction atom-to-atom mapping with LocalMapper☆42Updated 6 months ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Predicting reaction performance using machine learning☆57Updated 5 years ago
- All the handy little scripts for cheminformatics related projects☆34Updated 2 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 4 months ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago