☆13Nov 26, 2024Updated last year
Alternatives and similar repositories for SASS
Users that are interested in SASS are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 7 months ago
- AI-augmented R-group exploration in medicinal chemistry☆21Sep 25, 2024Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Sep 11, 2026Updated last week
- ☆28Oct 31, 2022Updated 3 years ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- 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.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Code to analyze SAR datasets for Nonadditivity☆20Aug 8, 2021Updated 5 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- Extracting medicinal chemistry intuition via preference machine learning☆122Aug 19, 2026Updated last month
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Apr 16, 2026Updated 5 months ago
- ☆16Dec 24, 2016Updated 9 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆40Aug 14, 2026Updated last month
- Script to check required packages for Schrödinger suite on Linux machine☆13Updated this week
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- Torsion Angular Bin Strings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to …☆17Jun 5, 2026Updated 3 months ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- ☆14Oct 9, 2024Updated last year
- Bias-controlled 3D generative framework for structure-based ligand design☆17Nov 2, 2022Updated 3 years ago
- Alchemical mutation scoring map☆11May 19, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- DockCADD An automated computational framework for molecular docking☆15Mar 31, 2026Updated 5 months ago
- Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative …☆14Nov 17, 2023Updated 2 years ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆22Jan 4, 2025Updated last year
- 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.
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆34Dec 8, 2023Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- Downloads USPTO patents and finds molecules related to keyword queries☆78Dec 8, 2023Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Sep 1, 2026Updated 2 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆243Apr 21, 2026Updated 4 months ago
- ☆13Oct 6, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated last year
- ☆16Oct 28, 2019Updated 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.
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- ☆40Feb 20, 2026Updated 7 months ago
- A Python tool for creating and downsampling chemical pointclouds.☆14Sep 10, 2026Updated last week
- Generate Simple Pharmacophore Models with RDKit☆51Updated this week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆61Feb 24, 2026Updated 6 months ago