iribirii / icons-for-chemists
☆13Updated last year
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:
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated 10 months ago
- ☆29Updated last year
- ☆24Updated 7 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆32Updated this week
- a curated list of resources for everyone interested in learning about digital chemistry☆23Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- ☆13Updated 2 months ago
- ☆17Updated 6 months ago
- Synthesis generative model☆41Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- ☆27Updated last year
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆17Updated this week
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆13Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated 2 weeks ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- ☆18Updated last month
- Simple User-Friendly Reaction Format☆17Updated 6 months ago
- A package for all physics based/related models☆50Updated 8 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Automated calculation of cavity in molecular cages☆19Updated 2 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 8 months ago
- MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common la…☆18Updated last month
- A Python package for data-mining the QM9 dataset☆17Updated 2 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 months ago