whitead / nlccLinks
Natural language computational chemistry command line interface.
☆45Updated 2 years ago
Alternatives and similar repositories for nlcc
Users that are interested in nlcc are comparing it to the libraries listed below
Sorting:
- Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.☆67Updated last year
- Graph neural network for predicting NMR chemical shifts☆53Updated 3 years ago
- Make valid molecular graphs!☆23Updated last year
- A mini-course offered to Undergrad chemistry students☆21Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Molecular bloom filter tool☆126Updated 3 months ago
- ☆26Updated 2 years ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- Automated tools for submitting molecules to QCFractal☆27Updated this week
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- 🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VI…☆122Updated last year
- Autonomous characterization of molecular compounds from small datasets without descriptors☆44Updated 4 months ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated 11 months ago
- Python script to lookup pKa values☆26Updated 2 months ago
- Mindless molecule generator in a Python package.☆39Updated last week
- Deep Molecular Dreaming☆25Updated last year
- Computational Chemistry☆24Updated 4 months ago
- Make a bunch of molecules☆97Updated last year
- funsies is a lightweight workflow engine 🔧☆41Updated 4 years ago
- ☆38Updated 2 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆25Updated 10 months ago
- Identifying silly molecules☆16Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Updated 9 months ago
- Searching for structural similarities across billions of molecules in milliseconds☆92Updated 3 weeks ago