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.☆64Updated last year
- Graph neural network for predicting NMR chemical shifts☆49Updated 3 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
- funsies is a lightweight workflow engine 🔧☆41Updated 3 years ago
- Mindless molecule generator in a Python package.☆24Updated last month
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- ☆25Updated last year
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 3 years ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- Make valid molecular graphs!☆22Updated last year
- An experimental repo for experimenting with PyTorch models☆35Updated 2 years ago
- ☆19Updated 4 years ago
- Graph Inference on MoLEcular Topology☆26Updated 2 years ago
- ☆10Updated 2 years ago
- Graph Learning over Macromolecule Representations☆21Updated 2 years ago
- Sire Molecular Simulations Framework☆56Updated this week
- A mini-course offered to Undergrad chemistry students☆21Updated 3 years ago
- ☆37Updated last year
- ☆27Updated last year
- Library for training Gaussian Processes on Molecules☆36Updated 3 years ago
- RunAI&KG prize winner of the 2024 LLM hackathon in materials and chemistry. Create a glossary out of your manuscript in materials and che…☆11Updated 11 months ago
- Python-based library for working with computational chemistry files☆19Updated 2 months ago
- Deep Molecular Dreaming☆25Updated last year
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆17Updated last month
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Search/browse interface and APIs for the Open Reaction Database☆20Updated last month
- Python script to lookup pKa values☆26Updated 7 months ago
- ☆39Updated 2 months ago
- ☆54Updated last month
- [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators☆14Updated 3 months ago