☆33May 25, 2026Updated 3 months ago
Alternatives and similar repositories for DOPtools
Users that are interested in DOPtools are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆15Jun 25, 2025Updated last year
- EnsembleFlex - Flexibility Analysis of Structure Ensembles☆19Sep 10, 2025Updated 11 months ago
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 4 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson.☆19Jun 26, 2026Updated 2 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Plugin for folding sequences directly in PyMOL☆29Aug 5, 2025Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Jul 24, 2026Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆60Dec 12, 2025Updated 8 months ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Jun 17, 2026Updated 2 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- ☆15Jan 21, 2025Updated last year
- DeepSP is an antibody-specific surrogate CNN model that can generate 30 spatial properties of an antibody solely based on their sequences…☆23Feb 23, 2026Updated 6 months ago
- Open source Java-based chemistry library☆129Updated this 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.
- ☆41Jun 4, 2024Updated 2 years ago
- ☆23Oct 2, 2024Updated last year
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆16Sep 10, 2025Updated 11 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆51Jun 5, 2026Updated 2 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆22Feb 25, 2026Updated 6 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆63Aug 5, 2026Updated 3 weeks ago
- PyRosetta4 v2026-02-06 with (Global Interpreter Lock) disabled☆20Mar 22, 2026Updated 5 months ago
- ☆11Mar 28, 2024Updated 2 years ago
- ☆24May 8, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A Python package for processing molecules with RDKit in scikit-learn☆228Jul 14, 2026Updated last month
- POLYGON VAE For de novo Polypharmacology☆42Mar 5, 2025Updated last year
- ☆12Jul 3, 2021Updated 5 years ago
- BitBIRCH clustering algorithm☆132Oct 21, 2025Updated 10 months ago
- An open library to work with pharmacophores.☆52Jul 6, 2023Updated 3 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆176May 22, 2026Updated 3 months ago
- ☆31Aug 26, 2025Updated last year
- ☆15Apr 16, 2025Updated last year
- Some useful RDKit functions☆237Updated this week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions☆16Jul 12, 2026Updated last month
- ☆18Oct 5, 2024Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆78Mar 27, 2025Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆31Jun 3, 2024Updated 2 years ago
- Mordred port in cpp☆58Updated this week
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆59Jul 5, 2026Updated last month