dreadlesss / rdkit_summaryLinks
rdkit总结与实践
☆239Updated 5 years ago
Alternatives and similar repositories for rdkit_summary
Users that are interested in rdkit_summary are comparing it to the libraries listed below
Sorting:
- ☆67Updated 2 years ago
- ☆160Updated 2 years ago
- ☆186Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆267Updated 10 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆192Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆171Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆249Updated 3 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆188Updated 4 years ago
- ☆165Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆188Updated 7 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆342Updated last year
- De Novo Drug Design with RNNs and Transformers☆151Updated 9 months ago
- ☆268Updated 5 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆180Updated 3 years ago
- Tutorials to learn how to work with the RDKit☆295Updated 2 years ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆71Updated 2 years ago
- Software package for computer aided synthesis planning☆237Updated last year
- A Python wrapper for PaDEL-Descriptor software☆213Updated 4 months ago
- ☆105Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆242Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 3 months ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆193Updated 2 years ago
- CReM: chemically reasonable mutations framework☆242Updated 2 weeks ago
- ☆123Updated last year
- ☆33Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆263Updated last year
- Scoring of shape and ESP similarity with RDKit☆225Updated 3 weeks ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆206Updated 11 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆196Updated last week