croningp / ChemputerSoftwareLinks
Software for running the Chemputer in association with the supporting publication in Science
☆100Updated 3 years ago
Alternatives and similar repositories for ChemputerSoftware
Users that are interested in ChemputerSoftware are comparing it to the libraries listed below
Sorting:
- Notebook-integrated tools for molecular simulation and visualization☆168Updated 7 years ago
- A Knowledge Graph of Common Chemical Names to their Molecular Definition☆169Updated 8 months ago
- A Cuda/Thrust implementation of fingerprint similarity searching☆107Updated last year
- Molecular bloom filter tool☆125Updated last month
- ☆128Updated 9 years ago
- 2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js☆82Updated 7 years ago
- Scripts and input files associated with docking and free energy calculations for the COVID Moonshot☆57Updated 2 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆98Updated 10 months ago
- ☆24Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆193Updated 8 months ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated this week
- Conda build recipe for the rdkit☆51Updated 3 years ago
- MD trajectory server☆35Updated 2 years ago
- Differentiate all the things!☆157Updated 2 weeks ago
- Graph neural network for predicting NMR chemical shifts☆52Updated 3 years ago
- Make a bunch of molecules☆96Updated 10 months ago
- A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database☆82Updated 5 years ago
- Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.☆66Updated last year
- ☆21Updated 5 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆227Updated last month
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆270Updated this week
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Interactive molecule viewer for 2D structures☆224Updated this week
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- Python wrapper for the ChemSpider API☆119Updated 7 years ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆47Updated 5 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 8 years ago
- Code and resources for the EPSRC BioSimSpace project.☆78Updated last month
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆115Updated 6 years ago