AlBi-HHU / myopic-mces
☆14Updated 3 weeks ago
Alternatives and similar repositories for myopic-mces:
Users that are interested in myopic-mces are comparing it to the libraries listed below
- BitBIRCH clustering algorithm☆41Updated 2 weeks ago
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆21Updated 2 months ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆50Updated 2 weeks ago
- Thompson Sampling☆60Updated last month
- Fully automated high-throughput MD pipeline☆54Updated this week
- Python-based GUI to collect Feedback of Chemist in Molecules☆48Updated 4 months ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆48Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆43Updated this week
- Machine learning accelerated docking screens☆27Updated last month
- The public versio☆44Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆40Updated last week
- Direct-to-SVG small molecule drawer.☆24Updated this week
- ☆33Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- An open library to work with pharmacophores.☆44Updated last year
- ☆22Updated 6 months ago
- A python module to plot secondary structure schemes☆25Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆55Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆20Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆34Updated 9 months ago
- ☆26Updated 8 months ago
- ☆71Updated 5 months ago
- ☆33Updated 11 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 8 months ago
- ☆55Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆27Updated this week
- ☆51Updated last week
- Introduction to cyclic peptide simulations and our group's protocols.☆11Updated last year