ifyoungnet / ChemDesLinks
An integrated web-based platform for molecular descriptor and fingerprint computation
☆12Updated 8 years ago
Alternatives and similar repositories for ChemDes
Users that are interested in ChemDes are comparing it to the libraries listed below
Sorting:
- ☆12Updated 6 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆30Updated 11 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆37Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Store your chemical data in a single file!☆12Updated last month
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- ☆12Updated 4 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- A Python toolbox to work with molecular similarity☆41Updated 10 months ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆14Updated 2 years ago
- ☆19Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 11 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆24Updated 3 weeks ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month
- Synthesis generative model☆45Updated 2 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago