osmoai / vexo
Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery
☆10Updated 9 months ago
Alternatives and similar repositories for vexo:
Users that are interested in vexo are comparing it to the libraries listed below
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 3 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated this week
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- A Light-Weight And Interpretable Molecular Docking Model☆20Updated 6 months ago
- Cloud-based Drug Binding Structure Prediction☆37Updated last month
- ☆52Updated 2 months ago
- Machine learning accelerated docking screens☆53Updated 3 months ago
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- ☆32Updated 3 weeks ago
- ☆37Updated last month
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated last year
- Programs to calculate phys-chem properties of synthetic peptides and proteins: isoelectric point and extinction coefficients.☆38Updated 2 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆42Updated 3 months ago
- A validating SMILES parser, with support for incomplete SMILES☆26Updated 3 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆25Updated last week
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- A Python toolbox to work with molecular similarity☆39Updated 8 months ago
- A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of …☆14Updated 2 weeks ago
- ☆88Updated 2 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆30Updated 2 months ago
- ☆17Updated 2 years ago
- ☆34Updated last year
- ☆24Updated 3 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆17Updated last year
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆43Updated last month
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆50Updated last month
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated last week
- Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)☆23Updated 3 months ago
- Mordred port in cpp☆48Updated 2 months ago