rinikerlab / TorsionAngularBinStringsLinks
(T)orsion (A)ngular (B)in (S)trings: Quantifying flexibility by introducing a discrete vector representation of a conformer's dihedral angles to allow for counting of states.
☆13Updated last month
Alternatives and similar repositories for TorsionAngularBinStrings
Users that are interested in TorsionAngularBinStrings are comparing it to the libraries listed below
Sorting:
- Open-source docking pipeline leveraging pairwise statistics☆12Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last month
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆46Updated last week
- ☆11Updated 8 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 8 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Multiscale Simulation Tool for Backmapping☆17Updated 2 weeks ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 2 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆17Updated 6 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 months ago
- ☆17Updated 2 years ago
- Computational Chemistry☆22Updated 3 weeks ago
- MOPAC wrapper providing the PM6-ML correction☆18Updated last month
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆14Updated 3 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆37Updated 5 months ago
- ☆32Updated last year
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆29Updated 2 weeks ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- A new python package to visualize molecules in dots hover☆13Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 10 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆19Updated last week
- ☆29Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago