rdkit / conda-rdkitLinks
Conda build recipe for the rdkit
☆51Updated 3 years ago
Alternatives and similar repositories for conda-rdkit
Users that are interested in conda-rdkit are comparing it to the libraries listed below
Sorting:
- A high level cheminformatics package for the Scientific Python stack, built on RDKit.☆65Updated 5 years ago
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆88Updated last year
- ☆31Updated 7 years ago
- Molecular standardisation tool☆77Updated 5 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Updated 6 years ago
- ☆49Updated 8 years ago
- Structure-informed machine learning for kinase modeling☆58Updated last week
- Population-based De Novo Molecule Generation, Using Grammatical Evolution☆41Updated 4 years ago
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 6 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 4 months ago
- 2018 RDKit UGM☆14Updated 7 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 8 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- An experimental repo for experimenting with PyTorch models☆36Updated 2 years ago
- ☆29Updated 2 years ago
- Visualization tool for changing networks☆20Updated 7 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆37Updated 3 weeks ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- ☆28Updated 3 years ago
- pythonic interface to virtual screening software☆90Updated last month
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆78Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆40Updated last year
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago