💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery
☆40Sep 18, 2024Updated 2 years ago
Alternatives and similar repositories for Rcpi
Users that are interested in Rcpi are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Dec 18, 2019Updated 6 years ago
- Source code of AllCCS. Prediction function was provided in AllCCS web server (http://allccs.zhulab.cn/).☆10Mar 1, 2022Updated 4 years ago
- Graph Inference on MoLEcular Topology☆26Mar 25, 2023Updated 3 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 8 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.
- generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions.☆16Oct 19, 2019Updated 7 years ago
- A framework for rapidly mining structural information from the Protein Data Bank☆53Jun 2, 2020Updated 6 years ago
- Target prediction☆14May 8, 2020Updated 6 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 6 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Sep 28, 2021Updated 5 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆12Sep 11, 2022Updated 4 years ago
- R package for simulation of caffeine concentration <doi:10.12793/tcp.2017.25.3.141>. https://asancpt.github.io/caffsim☆10Aug 26, 2020Updated 6 years ago
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆33Oct 30, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- On-instrument and post-acquisition targeted feature extraction☆13Updated this week
- Convert MSP files into a database☆10May 4, 2021Updated 5 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 7 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆35Aug 10, 2022Updated 4 years ago
- Retip - Retention Time prediction for metabolomics☆33Jun 6, 2024Updated 2 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆65May 2, 2025Updated last year
- Knowledge-guided multilayer network approach is executed in MetDNA2☆16Nov 5, 2022Updated 4 years ago
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- Integrating R and the CDK☆46Nov 30, 2025Updated 11 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆11Feb 7, 2017Updated 9 years ago
- ☆11Nov 30, 2024Updated last year
- Organic/biological mass spectrometry data analysis (development version).☆33Jan 27, 2026Updated 9 months ago
- cryptic pockets database☆14Jul 3, 2026Updated 4 months ago
- A pragmatic interface to RDKit in R☆26Sep 14, 2019Updated 7 years ago
- Machine learning models for antibody sequences in PyTorch☆41May 25, 2021Updated 5 years ago
- ☆11Apr 10, 2022Updated 4 years ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆46Jun 25, 2025Updated last year
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆164Mar 11, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Bayesian No-Effect-Concentration estimation in R☆16Updated this week
- a toolbox for the manipulation, modelling and analysis of molecular structures☆28Oct 5, 2026Updated last month
- MoleculeKit: Your favorite molecule manipulation kit☆250Oct 30, 2026Updated last week
- LipidCreator is a powerful stand alone kick-off tool for targeted lipidomics and a plugin for Skyline. It provides convenient tools to ge…☆11Jun 18, 2026Updated 4 months ago
- machine learning, molecular descriptor☆122Apr 10, 2023Updated 3 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- screenlamp is a Python toolkit for hypothesis-driven virtual screening☆24Mar 19, 2018Updated 8 years ago