mtzgroup / ChemPixCHLinks
Recognising hand-drawn molecules with neural networks
☆31Updated 2 years ago
Alternatives and similar repositories for ChemPixCH
Users that are interested in ChemPixCH are comparing it to the libraries listed below
Sorting:
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Pipeline for automated extraction of chemical property information from scientific documents☆19Updated 7 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated 2 months ago
- Given an image of a molecule create a smiles or mol represenatation.☆25Updated 4 years ago
- ☆34Updated 3 months ago
- Extracts data from tables with complicated structures.☆16Updated 7 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 11 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 6 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Graph-based machine learning for chemical property prediction☆32Updated 8 months ago
- Draw molecules with plotly!☆50Updated 6 months ago
- Prediction molecular structure from NMR spectra☆34Updated last year
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 5 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- A Fast Chemical Graph Generator☆86Updated 2 years ago
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- Deep Learning for Chemical Image Recognition (DECIMER)☆18Updated 4 years ago
- IUPAC SMILES+ Specification☆39Updated last year
- Python toolkit for resolving chemical schematic diagrams.☆42Updated 5 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆23Updated 4 months ago