All the handy little scripts for cheminformatics related projects
☆35Feb 10, 2023Updated 3 years ago
Alternatives and similar repositories for Cheminformatics
Users that are interested in Cheminformatics are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 4 years ago
- Platforms to predict reactivity for substitution reactions.☆22May 8, 2021Updated 5 years ago
- This is a repository for paper "Towards Data-driven Design of Asymmetric Hydrogenation of Olefins: Database and Hierarchical Learning".☆12Sep 10, 2025Updated 9 months ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- ☆11Aug 3, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- A Python wrapper for alvaDesc software☆10Oct 15, 2024Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- ☆13Feb 24, 2021Updated 5 years ago
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 5 years ago
- Molecular SMILE generation with recurrent neural networks☆21Jul 13, 2025Updated 10 months ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Sep 22, 2023Updated 2 years ago
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- AI for a cure, a combination of Latent-GAN and VAE-JTNN to create 100% valid drug like molecules☆10Mar 16, 2020Updated 6 years ago
- Machine learning notebooks and code used for demonstration purposes☆24Feb 17, 2021Updated 5 years ago
- rdkit总结与实践☆253Jul 12, 2020Updated 5 years ago
- bioinformatics R test code☆14May 29, 2026Updated last week
- Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring syste…☆13May 25, 2020Updated 6 years ago
- a method for CPI and DTA prediction☆11Jun 18, 2022Updated 3 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 6 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆24Feb 1, 2022Updated 4 years ago
- ☆17Apr 5, 2020Updated 6 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- All the codes and data used in "Inverse design of soft materials via a deep-learning-based evolutionary strategy", by G. M. Coli, E. Boat…☆11Oct 26, 2021Updated 4 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Jun 27, 2025Updated 11 months ago
- PKSmart: Predicting PK properties using Chemical Structures☆21Sep 26, 2025Updated 8 months ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Oct 23, 2018Updated 7 years ago
- A fast and accurate RNA secondary structure, end-to-end approach prediction method.☆12Jan 2, 2025Updated last year
- ☆51Sep 28, 2023Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- Source code for "A novel methodology on distributed representations of proteins using their interacting ligands"☆27Feb 23, 2020Updated 6 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- The source code for "MG-BERT: Multi-Graph Augmented BERT for Masked Language Modeling" paper (NAACL 2021, TextGraphs-15).☆12Jun 11, 2021Updated 4 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆41Mar 3, 2026Updated 3 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆67Mar 24, 2023Updated 3 years ago
- cime public repository☆32Jan 12, 2023Updated 3 years ago
- repository for Group-contribution based Graph neural Networks☆18Mar 27, 2026Updated 2 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆50Oct 12, 2022Updated 3 years ago
- ☆21Mar 14, 2023Updated 3 years ago