mojaie / kiwiiiLinks
(inactive) A web application client for chemical data analysis and visualization.
☆16Updated 3 years ago
Alternatives and similar repositories for kiwiii
Users that are interested in kiwiii are comparing it to the libraries listed below
Sorting:
- ☆19Updated 2 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 2 months ago
- Computational Chemistry☆22Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- ☆11Updated 3 years ago
- ☆11Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 7 months ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 2 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- ☆17Updated 9 months ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Automated Transition States Builder☆11Updated 2 years ago
- ☆37Updated last year
- A new python package to visualize molecules in dots hover☆13Updated last year
- Store your chemical data in a single file!☆12Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Make valid molecular graphs!☆22Updated last year
- Mindless molecule generator in a Python package.☆37Updated 3 weeks ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- SMARTS: 'regular expressions' for chemical structures☆20Updated 7 years ago