Natural language computational chemistry command line interface.
β46Feb 4, 2023Updated 3 years ago
Alternatives and similar repositories for nlcc
Users that are interested in nlcc are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- (inactive) A web application client for chemical data analysis and visualization.β18Jun 22, 2022Updated 4 years ago
- π₯³emojis in chemistryβοΈπ₯³β25Dec 16, 2022Updated 3 years ago
- β39Aug 11, 2023Updated 3 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physicsβ13Jul 29, 2023Updated 3 years ago
- β11Mar 28, 2026Updated 4 months ago
- Deploy on Railway without the complexity - Free Credits Offer β’ AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- MoleView: A Fast and lightweight plug-in for 3D molecular visualizationβ37Apr 15, 2026Updated 3 months ago
- metallocage construction and binding affinity calculationsβ16May 30, 2023Updated 3 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.β24Mar 3, 2023Updated 3 years ago
- Explainer for black box models that predict molecule propertiesβ354Apr 1, 2026Updated 4 months ago
- β25Feb 28, 2023Updated 3 years ago
- N-Dimensional MD engine with symmetry group constraints written in Cβ49Jul 24, 2024Updated 2 years ago
- SAPT energy calculator built using MDAnalysis and Psi4β15May 26, 2025Updated last year
- A mini-course offered to Undergrad chemistry studentsβ21Dec 30, 2021Updated 4 years ago
- Quantum Chemistry Laboratory packageβ20Jun 22, 2022Updated 4 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer β’ AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Cryptic pocket prediction using AlphaFold 2β25Nov 27, 2022Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernelβ22Nov 16, 2020Updated 5 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysisβ20Aug 25, 2021Updated 4 years ago
- A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.β15Jun 16, 2021Updated 5 years ago
- GitHub for AI4PD 2023 Workshop in Chileβ12Oct 12, 2023Updated 2 years ago
- Web cards/apps describing peptidesβ31Apr 26, 2023Updated 3 years ago
- Deep learning for molecules and materials bookβ749Feb 21, 2026Updated 5 months ago
- This library tackles the construction and efficient execution of computational chemistry workflowsβ54Feb 1, 2024Updated 2 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thiβ¦β19May 17, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer β’ AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Gaussian Approximation Potential Trainingβ17Jan 22, 2022Updated 4 years ago
- Generate canonical molecule identifiers for quantum chemistry databaseβ23May 17, 2021Updated 5 years ago
- A Working Group on connecting and advancing interoperability of efforts on automated extraction of metadata from materials and chemical fβ¦β14Nov 19, 2025Updated 8 months ago
- Library for training Gaussian Processes on Moleculesβ36Jan 28, 2022Updated 4 years ago
- β126Feb 4, 2026Updated 6 months ago
- fast functionalisation of moleculesβ39Nov 8, 2021Updated 4 years ago
- CH485 - Artificial Intelligence and Chemistryβ14Jan 1, 2020Updated 6 years ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)β10Jan 26, 2022Updated 4 years ago
- Computational chemistry benchmark data sets for non-covalent interactionsβ30Jan 13, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer β’ AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of coβ¦β19Feb 10, 2026Updated 6 months ago
- Make valid molecular graphs!β23Mar 8, 2024Updated 2 years ago
- Another Molecular String Representationβ10Updated this week
- JAXChem is a JAX-based deep learning library for complex and versatile chemical modelingβ84Jul 15, 2020Updated 6 years ago
- Building and analyzing residue interaction networks with cofactors (includes tutorial).β19Mar 31, 2021Updated 5 years ago
- β34Aug 3, 2021Updated 5 years ago
- Probabilistic Inference for NOvel Therapeuticsβ15Feb 5, 2022Updated 4 years ago