Ecosyste.ms: Repos
An open API service providing repository metadata for many open source software ecosystems.
Package Usage: pypi: rdkit
A collection of chemoinformatics and machine-learning software written in C++ and Python
18 versions
Latest release: 4 months ago
190 dependent packages
214,054 downloads last month
View more package details: https://packages.ecosyste.ms/registries/pypi.org/packages/rdkit
View more repository details: https://repos.ecosyste.ms/hosts/GitHub/repositories/kuelumbus%2Frdkit-pypi
Dependent Repos 897
UWDIRECT-2019/DarKnight
A package designed for the prediction of novel and known chemical reaction products- * setup.py
Size: 52.5 MB - Last synced: 9 months ago - Pushed: over 1 year ago
rosaann/Molecular_ch
- ==2019.03.3 requirements.txt
Size: 90.8 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago
xuliang2019/darknight
A package designed for predicting chemical reaction products- * setup.py
Size: 7.87 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
jgeofil/google-research Fork of google-research/google-research
Google Research- * mol_dqn/requirements.txt
Size: 330 MB - Last synced: 7 months ago - Pushed: almost 2 years ago
open-reaction-database/ord-schema
Schema for the Open Reaction Database- >=2021.9.5 setup.py
Size: 74.6 MB - Last synced: 3 days ago - Pushed: 11 days ago
proteneer/timemachine
Differentiate all the things!- ==2022.3.5 requirements.txt
- * setup.py
Size: 12.5 MB - Last synced: 4 days ago - Pushed: 4 days ago
Q-bio-at-IIS/Mol-PECO
- ==2022.3.5 codes/requirements.txt
Size: 1.45 MB - Last synced: 26 days ago - Pushed: 12 months ago
duartegroup/autodE
automated reaction profile generation- * requirements.txt
Size: 71.6 MB - Last synced: 2 months ago - Pushed: 2 months ago
Acellera/moleculekit
MoleculeKit: Your favorite molecule manipulation kit- >=2020.09.5 extra_requirements.txt
Size: 89.5 MB - Last synced: 3 days ago - Pushed: 4 days ago
Zihan072/smilesRecognition
- =2018.09.1.0=py36h71b666b_1 model/utils/conda_requirements.txt
Size: 446 KB - Last synced: 9 months ago - Pushed: over 1 year ago
qbc2016/FederatedScope Fork of alibaba/FederatedScope
An easy-to-use federated learning platform- =2021.09.4 environment/requirements-torch1.10-application.txt
- =2021.09.4 environment/requirements-torch1.8-application.txt
Size: 2.22 MB - Last synced: about 1 month ago - Pushed: about 1 month ago
jocpae/VesselGraph
- ==2009.Q1 requirements.txt
Size: 39.3 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
qubekit/QUBEKit
Quantum Mechanical Bespoke Force Field Derivation Toolkit- * requirements.txt
Size: 6.73 MB - Last synced: 14 days ago - Pushed: 3 months ago
bpmunson/polygon
POLYGON VAE For de novo Polypharmacology- >=2019.09.3 setup.py
Size: 1.67 MB - Last synced: about 2 months ago - Pushed: about 2 months ago
TranslatorIIPrototypes/ChemNormalization
Service that aligns similar chemicals using a simplified SMILES equivalent.- ==2019.09.1 requirements.txt
Size: 108 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago
GES-compchem/GES-comp-echem
A python-based engine for computational chemistry calculations- * requirements.txt
Size: 42.9 MB - Last synced: 7 months ago - Pushed: 7 months ago
davidbp/neuralsearch
- ==2018.09.3 jina_2/graph-search/conda_requirements.txt
Size: 50.2 MB - Last synced: about 1 year ago - Pushed: over 2 years ago
orionarcher/pymatgen-io-openmm
A Pymatgen IO module for setting up OpenMM simulations.- * requirements.txt
Size: 1.48 MB - Last synced: 9 months ago - Pushed: 9 months ago
the16thpythonist/gcnn_keras Fork of aimat-lab/gcnn_keras
Graph convolution with tf.keras- * docs/environment.yml
- >=2022.9.2 requirements.txt
- >=2022.9.2 setup.py
Size: 83.1 MB - Last synced: about 1 year ago - Pushed: about 1 year ago
BeckResearchLab/PyMolSAR
A Python toolkit to compute molecular features and predict activities and properties of small molecules- * requirements.txt
Size: 73.8 MB - Last synced: about 2 months ago - Pushed: over 2 years ago
UCLCheminformatics/ScaffoldGraph
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.- * requirements.txt
Size: 781 KB - Last synced: 18 days ago - Pushed: over 2 years ago
xchem/pipeline
- * requirements.txt
Size: 1.71 GB - Last synced: 14 days ago - Pushed: over 1 year ago
openforcefield/openff-nagl
OpenFF NAGL- * setup.py
Size: 50 MB - Last synced: 18 days ago - Pushed: 18 days ago
njchoma/DGAPN
This repository implements Distilled Graph Attention Policy Networks (DGAPNs), a curiosity-driven reinforcement learning model to generate novel graph-structured chemical representations.- =2021.03.1 requirements.txt
Size: 172 MB - Last synced: 9 months ago - Pushed: over 2 years ago
Uttampatel1/2d-molecular-visualization
- * requirements.txt
Size: 8.79 KB - Last synced: 5 months ago - Pushed: 5 months ago
ur-whitelab/exmol
Explainer for black box models that predict molecule properties- * setup.py
Size: 267 MB - Last synced: 7 days ago - Pushed: 5 months ago
icml24/SparseCBM
- ==2023.3.2 requirements.txt
Size: 38.6 MB - Last synced: about 2 months ago - Pushed: about 2 months ago
sayedtenkanen/google-research Fork of google-research/google-research
Google Research- * mol_dqn/requirements.txt
Size: 287 MB - Last synced: about 1 year ago - Pushed: about 1 year ago
andersle/chemometrics
Binder repo for chemometrics exercises- * requirements.txt
Size: 35.9 MB - Last synced: 12 days ago - Pushed: 14 days ago
doyle-lab-ucla/auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.- * setup.py
Size: 9.12 MB - Last synced: 1 day ago - Pushed: 13 days ago
SobhanMP/decoupled-soft-RL
- * gfn/pyproject.toml
- ==2022.9.5 gfn/requirements/dev_3.8.txt
- ==2022.9.5 gfn/requirements/dev_3.9.txt
- ==2022.9.5 gfn/requirements/main_3.8.txt
- ==2022.9.4 gfn/requirements/main_3.9.txt
- * gfn/src/gflownet.egg-info/requires.txt
Size: 6.55 MB - Last synced: about 2 months ago - Pushed: about 2 months ago
duartegroup/cgbind
metallocage construction and binding affinity calculations- * requirements.txt
Size: 12.2 MB - Last synced: 15 days ago - Pushed: 12 months ago
KeenThera/SECSE
Systemic Evolutionary Chemical Space Exploration for Drug Discovery- * requirements.txt
Size: 4.04 MB - Last synced: 10 days ago - Pushed: 10 days ago
sc8668/RTMScore
- =2021.03.5=py38h8c3fb5a_0 requirements_conda.txt
Size: 55.4 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
dylanwal/chemistry_drawer
Draw molecules with plotly!- ==2022.3.4 requirements.txt
Size: 1.59 MB - Last synced: 24 days ago - Pushed: over 1 year ago
ndonyapour/bindpredict
A method to predict the protein category a molecule can bind- * setup.py
Size: 274 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago
henchaves/eel817-neural-networks
- * requirements.txt
Size: 1.53 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago
dglai/Graph-Neural-Networks-in-Life-Sciences
- ==2022.03.4 requirements.txt
Size: 6.87 MB - Last synced: about 1 month ago - Pushed: over 1 year ago
sail.black/chembee
A software package for rapid prototyping of data-centric software flows to derive machine learning and AI models, especially for chemical use cases. The software is data-centric. The abstraction of the objects in implemented in acheeve- ==2022.3.4 requirements.txt
- * setup.py
Size: 47.9 MB - Last synced: over 1 year ago
EdoardoGruppi/Deep_Understanding_of_AI_Based_Drug_Discovery
The present study is finalised to determine the most advanced models in the literature capable of producing new high-quality molecules starting from well-known datasets. The selection is carried out through a series of evaluation processes. At first, the output samples of each method are evaluated according to certain physico-chemical properties such as Quantitative Estimation of Drug-likeness (QED) and Synthetic Accessibility (SA). Then, in a successive step, the assessment also includes the predicted activity towards one target protein. The final aim of the project actually is to better understand whether and how the performance of each model varies when the typology of the target protein is changed. The modified code used to run the models is provided in the GitHub repo provided in description.- =2020.09.1.0=py37h3d1ada6_1 requirements.txt
Size: 8.31 MB - Last synced: 23 days ago - Pushed: over 2 years ago
ni-sh-a-char/Bio.Informatica
A Common Platform for the study related to Bioinformatics, Computational Biology and Computational Chemistry.- * requirements.txt
Size: 25.2 MB - Last synced: 8 months ago - Pushed: 8 months ago
denis240997/docking-positions-verification
Pipeline for docking a library of ligands to a protein and verifying the results by comparing the docking positions with the position of the ligand from original structure.- ==2022.3.4 requirements.txt
Size: 63.2 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago
MichaelaBrezinova/open_source_deep_docking_protocol
Open Source Deep Docking protocol (optimized)- =2020.09.1.0=py37hd50e099_1 requirements.txt
Size: 1.58 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
coleygroup/rxn-ebm
Energy-based modeling of chemical reactions- =2019.09.3=py36hb31dc5d_0 rxnebm/proposer/retroxpert/OpenNMT-py/requirements.txt
- =2019.09.3=py36hb31dc5d_0 rxnebm/proposer/retroxpert/requirements.txt
Size: 114 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
ashwani-rathee/ChemDesk
NewYear New Hack 2021:Organic Chemistry ChemoInformatics Website made with kekule,molvecPubChemPy- * requirements.txt
Size: 11 MB - Last synced: 7 months ago - Pushed: over 1 year ago
hrldngyn/drug-estimation-practice-tool
Interactive drug property analysis for building students' molecular intuition.- ==2022.3.4 requirements.txt
Size: 2.55 MB - Last synced: 9 days ago - Pushed: 8 months ago
Diyago/Graph-clasification-by-computer-vision
- ==2009.Q1 requirements.txt
Size: 174 MB - Last synced: about 1 year ago - Pushed: over 3 years ago
ppvalluri09/SMILES-LSTM
SMILES LSTM- * mol_dqn/requirements.txt
Size: 9.06 MB - Last synced: about 1 year ago - Pushed: over 3 years ago
NBDsoftware/miscellaneous
miscellaneous of python scripts for drug discovery- * requirements.txt
Size: 5.72 MB - Last synced: 4 months ago - Pushed: almost 4 years ago
continue-revolution/idp_flow
- ==2022.3.4 requirements.txt
Size: 4.62 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
JantharatChumsang/gpud
- ==2022.3.4 requirements.txt
Size: 157 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago
yidapa/salam
A Python tool for High-Throughput Virtual Screening of organic molecules driven by structural mutation and machine learning.- ==2009.Q1 src/salam/requirements.txt
Size: 4.58 MB - Last synced: about 1 month ago - Pushed: almost 2 years ago
pnnl/solubility-prediction-paper
- ==2019.09.1 requirements.txt
Size: 38.3 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago
boschresearch/BCAI_kaggle_CHAMPS
Bosch solution to CHAMPS Kaggle competition- ==2019.03.3 requirements.txt
Size: 80.1 KB - Last synced: 7 months ago - Pushed: 10 months ago
Tarkiyah/googleResearch
- * mol_dqn/requirements.txt
Size: 187 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
samgeoesp/hackathon_ai4sd
Repo for development of code for Task 1 of the Hackathon- =2022.03.3=py310haadc31d_0 task1/requirements.txt
Size: 19 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago
Bene94/SMILES2PropertiesTransformer
A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing- ==2009.Q1 requirements.txt
Size: 46.5 MB - Last synced: 3 days ago - Pushed: 3 days ago
Alexfray4eg/searcher
- * mol_dqn/requirements.txt
Size: 187 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
digital-chemistry-laboratory/morfeus
A Python package for calculating molecular features- * requirements-opt.txt
Size: 7.59 MB - Last synced: 5 months ago - Pushed: 5 months ago
MayakuntlaPULLAMMA/project
project- ==2009.Q1 webapp/backend/requirements.txt
Size: 176 MB - Last synced: 12 months ago - Pushed: almost 2 years ago
Takemichi-D/wew
- =2018.03.4.0=py36h71b666b_1 IMG_CNN/requirements.txt
- =2018.09.1=py27h0c1dfbd_0 MFP_RF/requirements.txt
Size: 64.3 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago
idrugLab/hignn
Code for "HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention"- ==2021.03.1 requirements.txt
Size: 29.2 MB - Last synced: about 1 year ago - Pushed: over 1 year ago
sdvillal/ccl-malaria
Building cheminformatics models to predict anti-malaria activity of compounds- * src/setup.py
Size: 343 KB - Last synced: 14 days ago - Pushed: over 6 years ago
IvanDrokin/GenWithSmile
SMILES generator for small molecules repertoire- * requirements.txt
Size: 92.8 KB - Last synced: about 1 year ago - Pushed: about 8 years ago
lch_interfaces/dockonsurf
Automatization for adsorbing molecules on surfaces and screening the different adsorption modes and molecular configurations.- >=2019.9.3 requirements.txt
- >=2019.9.3 setup.py
Last synced: about 2 months ago
huyphan168/Equidock_enhance
Efficient and Faster data preparation with multi-gpu training version of Equidock- ==2022.3.4 requirements.txt
Size: 112 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago
JacksonBurns/py2sterimol
Thin client Python interface to the original Fortran implementation of Sterimol parameters- * requirements.txt
Size: 9.72 MB - Last synced: about 7 hours ago - Pushed: almost 2 years ago
AlexisMolinaMR/metrics_display
- * requirements.txt
Size: 44.9 KB - Last synced: about 1 year ago - Pushed: over 1 year ago
JantharatChumsang/DRUGGEN
- ==2022.3.4 requirements.txt
Size: 101 MB - Last synced: 11 months ago - Pushed: 11 months ago
andersle/andersleno
Binder repo for andersle.no- * requirements.txt
Size: 51.8 KB - Last synced: 9 months ago - Pushed: almost 2 years ago
rwst/yaccl
yet another ChemClassifier (Python based on wikibase-cli and rdkit)- * requirements.txt
Size: 167 MB - Last synced: about 1 year ago - Pushed: about 2 years ago
SmartChemDesign/gminorgDB
Database of small organic molecules in the global minimum conformation- =2020.09.1.0=py37hd50e099_1 TPE_global_optimization/requirements.txt
- ==2009.Q1 benchmark_system/requirements.txt
Size: 433 KB - Last synced: about 1 year ago - Pushed: over 1 year ago
jcorreia11/SMILESAugmentation
SMILES, SELFIES and Reaction SMILES augmentation using RDKit- ==2022.03.2 requirements.txt
Size: 50.8 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago
HassounLab/ELP
Enzymatic Link Prediction- ==2018.09.1 requirements.txt
Size: 117 KB - Last synced: 8 days ago - Pushed: over 3 years ago
lewisacidic/synergy-maps
Synergy maps implementation.- * backend/setup.py
Size: 232 MB - Last synced: 7 months ago - Pushed: over 8 years ago
jgmeyerucsd/drug-class
comparing drug classification methods- =2018.03.4.0=py36h71b666b_1 IMG_CNN/requirements.txt
- =2018.09.1=py27h0c1dfbd_0 MFP_RF/requirements.txt
Size: 196 MB - Last synced: about 1 year ago - Pushed: over 4 years ago
kp-forks/google-research Fork of google-research/google-research
Google Research- * al_for_fep/requirements.txt
Size: 595 MB - Last synced: 3 days ago - Pushed: 3 days ago
dumpmemory/google-research Fork of google-research/google-research
Google Research- * al_for_fep/requirements.txt
Size: 595 MB - Last synced: 3 days ago - Pushed: 3 days ago
kokizzu/google-research Fork of google-research/google-research
Google Research- * al_for_fep/requirements.txt
Size: 595 MB - Last synced: 3 days ago - Pushed: 3 days ago
Shubodh/learn_mol
Generating Novel Metal-Chelate Complexes using graph-based Deep Learning- ==2022.9.1 vae/wandb/run-20221112_183759-17ttfst1/files/requirements.txt
- ==2022.9.1 vae/wandb/run-20221112_183938-2tyiwms3/files/requirements.txt
- ==2022.9.1 vae/wandb/run-20221117_001915-zyrr1xy1/files/requirements.txt
- ==2022.9.1 vae/wandb/run-20221112_054050-3huo6eub/files/requirements.txt
Size: 166 MB - Last synced: 11 months ago - Pushed: 11 months ago
