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.☆65Updated last year
- A mini-course offered to Undergrad chemistry students☆21Updated 3 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…☆120Updated last year
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Molecular bloom filter tool☆121Updated 2 weeks ago
- Make valid molecular graphs!☆22Updated last year
- ☆25Updated 2 years ago
- Deep Molecular Dreaming☆26Updated last year
- 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…☆53Updated last year
- Autonomous characterization of molecular compounds from small datasets without descriptors☆44Updated 2 months ago
- Differentiate all the things!☆157Updated last month
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 8 months ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated last year
- Mindless molecule generator in a Python package.☆38Updated 2 months ago
- Automated tools for submitting molecules to QCFractal☆27Updated 3 weeks ago
- A molecular identifier and descriptor for all domains of chemistry.☆24Updated 8 months ago
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 4 years ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- Make a bunch of molecules☆96Updated 9 months ago
- Utilities for interacting with PubChem☆17Updated 10 years ago
- ☆21Updated 5 years ago
- An open-source effort towards accessible polymer data☆37Updated 4 years ago
- ☆20Updated 2 years ago
- ☆60Updated last month