open-reaction-database / ord-interface
Search/browse interface and APIs for the Open Reaction Database
☆19Updated 3 weeks ago
Related projects: ⓘ
- ☆16Updated last year
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆25Updated 7 months ago
- Python program for modelling and simulating polymers.☆24Updated this week
- ☆18Updated last year
- Chemistry-related Python utilities used in the RXN universe☆21Updated 2 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆33Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆31Updated last year
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆16Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆26Updated last year
- GNN models and Datasets for Halogen BDEs☆7Updated 10 months ago
- Python script to lookup pKa values☆22Updated 3 months ago
- A Fast Chemical Graph Generator☆72Updated last year
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 5 months ago
- Repository for Chemical Perception Sampling Tools☆19Updated last month
- GaudiMM: A modular optimization platform for molecular design☆32Updated 4 months ago
- Make valid molecular graphs!☆22Updated 6 months ago
- Prediction of pKa from chemical structure using machine learning approaches,molecular similarity and so on☆22Updated 3 months ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆12Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆20Updated last month
- A molecular identifier and descriptor for all domains of chemistry.☆22Updated this week
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated 11 months ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 2 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆33Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆31Updated 2 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆11Updated 7 years ago
- ☆12Updated this week
- fast functionalisation of molecules☆34Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆32Updated last month
- Machine learning predictions of bond dissociation energy☆55Updated last week