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
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- Make valid molecular graphs!☆22Updated last year
- ☆25Updated 2 years ago
- A mini-course offered to Undergrad chemistry students☆21Updated 3 years ago
- Molecular bloom filter tool☆121Updated 3 months ago
- Utilities for interacting with PubChem☆17Updated 10 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 last month
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆31Updated 2 years ago
- Mindless molecule generator in a Python package.☆39Updated last month
- Automated tools for submitting molecules to QCFractal☆27Updated 2 weeks ago
- ☆20Updated 2 years ago
- Computational Chemistry☆22Updated 3 weeks ago
- ☆37Updated last year
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆24Updated 7 months ago
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- Hierarchical template correction for chemical reactions☆14Updated last year
- Python-based library for working with computational chemistry files☆19Updated 4 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Identifying silly molecules☆15Updated 3 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago