dreadlesss / rdkit_summaryLinks
rdkit总结与实践
☆243Updated 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:
- ☆164Updated 2 years ago
- ☆188Updated 2 years ago
- ☆69Updated 2 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆200Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆272Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆263Updated 7 months ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆77Updated 2 years ago
- ☆172Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆200Updated 2 years 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…☆186Updated 3 years ago
- ☆110Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆161Updated 2 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆378Updated 2 years ago
- ☆279Updated 8 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆197Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆180Updated 2 years ago
- 小白入门DTA方向,GraphDTA作为经典的DTA模型,对于python基础不好,深度学习代码实操不强者,本github将代码细致的进行注释阐述,旨在记录学习过程,帮助更多入门者尽快入门!☆27Updated 2 years ago
- Software package for computer aided synthesis planning☆244Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆247Updated 3 years ago
- ☆129Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆243Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆201Updated 10 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆251Updated 3 months ago
- ☆134Updated 3 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆277Updated this week
- CReM: chemically reasonable mutations framework☆257Updated last week
- ☆144Updated 4 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆217Updated 3 months ago
- A Python wrapper for PaDEL-Descriptor software☆221Updated 7 months ago
- Molecule Validation and Standardization☆177Updated 5 years ago