iribirii / icons-for-chemistsLinks
☆13Updated 2 years ago
Alternatives and similar repositories for icons-for-chemists
Users that are interested in icons-for-chemists are comparing it to the libraries listed below
Sorting:
- a curated list of resources for everyone interested in learning about digital chemistry☆25Updated 3 months ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated last year
- ☆30Updated last year
- ☆17Updated 10 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- fastsolv python package, website, and paper code☆31Updated this week
- Quick and dirty protonation☆16Updated 3 years ago
- ☆24Updated last month
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆62Updated 7 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 9 months ago
- Python program for modelling and simulating polymers.☆39Updated last month
- Synthesis generative model☆47Updated 4 months ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆36Updated last month
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆42Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆35Updated 11 months ago
- QM-based enzyme model generation and validation.☆14Updated 11 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated 11 months ago
- Automated Transition States Builder☆11Updated 2 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 11 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 4 months ago
- A package for all physics based/related models☆53Updated 11 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆20Updated this week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago