rdkit / UGM_2020Links
Materials from the (virtual) 2020 RDKit UGM
☆52Updated 4 years ago
Alternatives and similar repositories for UGM_2020
Users that are interested in UGM_2020 are comparing it to the libraries listed below
Sorting:
- Kinase-focused fragment library☆65Updated last week
- ☆76Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- ☆46Updated 4 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- Open-source tool for synthons-based library design.☆81Updated 8 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Mordred port in cpp☆50Updated 6 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- K-means clustering☆22Updated 4 years ago
- ☆64Updated 4 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated 2 weeks ago
- pythonic interface to virtual screening software☆89Updated last week
- ☆85Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆42Updated 11 months ago
- ☆44Updated 3 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 3 months ago
- ☆34Updated 3 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆64Updated 2 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆50Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆43Updated last month
- Thompson Sampling☆74Updated 4 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Ligand bioactivity prediction☆58Updated last year
- Accurate prediction of protein pKa with representation learning☆43Updated 6 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 5 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago